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CAS 1001269-85-7 Ipatasertib intermediate molecular structure lightbox
CAS RN: 1001269-85-7

Ipatasertib intermediate

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Batchno.20260214 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1001269-85-7
  • Purity/Analytical Methods: >99.0%
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1001269-85-7 / (5R,7R)-5-methyl-4-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-ol;dihydrochloride

(5R,7R)-5-methyl-4-(piperazin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-ol dihydrochloride | (5R,7R)-5-methyl-4-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-ol;dihydrochloride | (5R,7R)-5-methyl-4-(piperazin-1-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-7-ol dihydrochloride

Standard CAS: 1001269-85-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1001269-85-7
Multi CAS
Yes
Molecular Formula
C12H20Cl2N4O
Molecular Weight
307.220000
Exact Mass
306.101417
SMILES
C[C@@H]1C[C@H](C2=C1C(=NC=N2)N3CCNCC3)O.Cl.Cl
InChI
InChI=1S/C12H18N4O.2ClH/c1-8-6-9(17)11-10(8)12(15-7-14-11)16-4-2-13-3-5-16;;/h7-9,13,17H,2-6H2,1H3;2*1H/t8-,9-;;/m1../s1
InChIKey
IRTWWXCCGPEYAT-UONRGADFSA-N
Synonyms
(5R,7R)-5-methyl-4-(piperazin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-ol dihydrochloride (5R,7R)-5-methyl-4-piperazin-1-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-ol;dihydrochloride (5R,7R)-5-methyl-4-(piperazin-1-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-7-ol dihydrochloride (5r,7r)-5-methyl-4-(piperazin-1-yl)-6,7-dihydro-5h-cyclopenta[d]pyrimidin-7-oldihydrochloride MFCD30473762

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
79.6
TPSA
61.28

LogP / Solubility

WLOGP
1.27
MLOGP
1.13
XLogP3
1.27
Consensus LogP
1.22
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-3
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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