![CAS 1353867-91-0 9H-Purin-6-aMine, 9-(1-Methylethyl)-N-[[3-(trifluoroMethyl)phenyl]Methyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1353867-91-0.gif)
CAS RN: 1353867-91-0
9H-Purin-6-aMine, 9-(1-Methylethyl)-N-[[3-(trifluoroMethyl)phenyl]Methyl]-
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS1353867-91-0
- Purity/Analytical Methods: >99.0%
1353867-91-0 / 9-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]purin-6-amine
Basic Information
CAS
1353867-91-0
Multi CAS
No
Molecular Formula
C16H16F3N5
Molecular Weight
335.330000
Exact Mass
335.135780
SMILES
CC(C)N1C=NC2=C(N=CN=C21)NCC3=CC(=CC=C3)C(F)(F)F
InChI
InChI=1S/C16H16F3N5/c1-10(2)24-9-23-13-14(21-8-22-15(13)24)20-7-11-4-3-5-12(6-11)16(17,18)19/h3-6,8-10H,7H2,1-2H3,(H,20,21,22)
InChIKey
REKSFCCYDQMSIN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
15
Fraction Csp3
0.31
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
84.48
TPSA
55.63
LogP / Solubility
WLOGP
4.04
MLOGP
3.57
XLogP3
3.5
Consensus LogP
3.7
Log S (ESOL)
-4.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.67
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.9
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Acute Toxic
Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
H361d (100%): Suspected of damaging the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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