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CAS 1805833-75-3 3-Piperidinol, 4-[[[3-(1-methylethyl)-7-[(phenylmethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-, (3R,4R)- molecular structure lightbox
CAS RN: 1805833-75-3

3-Piperidinol, 4-[[[3-(1-methylethyl)-7-[(phenylmethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-, (3R,4R)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251118 5mg Out of stock 20 business days Inquiry
  • Product code: starshine_CAS1805833-75-3
  • Purity/Analytical Methods: >99.0%
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1805833-75-3 / (3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol

Standard CAS: 1805833-75-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1805833-75-3
Multi CAS
No
Molecular Formula
C22H30N6O
Molecular Weight
394.500000
Exact Mass
394.248110
SMILES
CC(C)C1=C2N=C(C=C(N2N=C1)NCC3=CC=CC=C3)NC[C@H]4CCNC[C@@H]4O
InChI
InChI=1S/C22H30N6O/c1-15(2)18-13-26-28-21(25-11-16-6-4-3-5-7-16)10-20(27-22(18)28)24-12-17-8-9-23-14-19(17)29/h3-7,10,13,15,17,19,23,25,29H,8-9,11-12,14H2,1-2H3,(H,24,27)/t17-,19+/m1/s1
InChIKey
YCVGLKWJKIKVBI-MJGOQNOKSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
15
Fraction Csp3
0.45
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
4
Molar refractivity
116.32
TPSA
86.51

LogP / Solubility

WLOGP
2.85
MLOGP
2.53
XLogP3
2.9
Consensus LogP
2.76
Log S (ESOL)
-4
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.43
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H361fd (50%): Suspected of damaging fertility; Suspected of damaging the unborn child [Warning Reproductive toxicity] H373 (50%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P203, P260, P264, P270, P280, P301+P317, P318, P319, P330, P405, and P501

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