2-[[9-propan-2-yl-6-[propan-2-yl-[(4-pyridin-2-ylphenyl)methyl]amino]purin-2-yl]amino]butan-1-ol

C27H35N7O — CID 171765919

IUPAC2-[[9-propan-2-yl-6-[propan-2-yl-[(4-pyridin-2-ylphenyl)methyl]amino]purin-2-yl]amino]butan-1-ol
SMILESCCC(CO)Nc1nc(N(Cc2ccc(-c3ccccn3)cc2)C(C)C)c2ncn(C(C)C)c2n1
InChIInChI=1S/C27H35N7O/c1-6-22(16-35)30-27-31-25(24-26(32-27)34(17-29-24)19(4)5)33(18(2)3)15-20-10-12-21(13-11-20)23-9-7-8-14-28-23/h7-14,17-19,22,35H,6,15-16H2,1-5H3,(H,30,31,32)
InChIKeyLKBJZHIYWHMESX-UHFFFAOYSA-N
MW473.63 g/mol
LogP5.07
Rot. Bonds10

About 2-[[9-propan-2-yl-6-[propan-2-yl-[(4-pyridin-2-ylphenyl)methyl]amino]purin-2-yl]amino]butan-1-ol

2-[[9-propan-2-yl-6-[propan-2-yl-[(4-pyridin-2-ylphenyl)methyl]amino]purin-2-yl]amino]butan-1-ol (PubChem CID 171765919) has the molecular formula C27H35N7O and a molecular weight of 473.63 g/mol. Its IUPAC name is 2-[[9-propan-2-yl-6-[propan-2-yl-[(4-pyridin-2-ylphenyl)methyl]amino]purin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name2-[[9-propan-2-yl-6-[propan-2-yl-[(4-pyridin-2-ylphenyl)methyl]amino]purin-2-yl]amino]butan-1-ol
PubChem CID171765919
Molecular FormulaC27H35N7O
Molecular Weight473.63 g/mol
Exact Mass473.29
IUPAC Name2-[[9-propan-2-yl-6-[propan-2-yl-[(4-pyridin-2-ylphenyl)methyl]amino]purin-2-yl]amino]butan-1-ol
SMILESCCC(CO)Nc1nc(N(Cc2ccc(-c3ccccn3)cc2)C(C)C)c2ncn(C(C)C)c2n1
InChIInChI=1S/C27H35N7O/c1-6-22(16-35)30-27-31-25(24-26(32-27)34(17-29-24)19(4)5)33(18(2)3)15-20-10-12-21(13-11-20)23-9-7-8-14-28-23/h7-14,17-19,22,35H,6,15-16H2,1-5H3,(H,30,31,32)
InChIKeyLKBJZHIYWHMESX-UHFFFAOYSA-N
XLogP5.07
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.63
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[9-propan-2-yl-6-[propan-2-yl-[(4-pyridin-2-ylphenyl)methyl]amino]purin-2-yl]amino]butan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methyl]purin-2-yl]amino]butan-1-ol
CID 71719747
(2R)-4-methyl-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]pentan-1-ol
CID 166148304
(2R)-2-[[9-propan-2-yl-6-[[4-(4-propan-2-yl-2-pyridinyl)phenyl]methylamino]purin-2-yl]amino]butan-1-ol
CID 166148629
2-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;ethane
CID 145002763
1-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butan-1-ol
CID 118590041
6-N-fluoro-2-N-(1-methoxybutan-2-yl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 142017428
(2R)-2-[(9-propan-2-yl-6-pyridin-3-ylpurin-2-yl)amino]butan-1-ol
CID 25053272
2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]ethanol
CID 70219818
2-chloro-9-propan-2-yl-N-[(4-pyridin-2-ylphenyl)methyl]purin-6-amine;2-chloro-N-[(4-pyridin-2-ylphenyl)methyl]-7H-purin-6-amine;2,6-dichloro-7H-purine;2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]propane-1,3-diol
CID 157457176
4-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]benzene-1,2-diol
CID 10200164
N-[3-(3-amino-3-methylbutoxy)-3-methylbutyl]-4-[[[2-(1-hydroxybutan-2-ylamino)-9-propan-2-ylpurin-6-yl]-methylamino]methyl]benzamide
CID 130215445
2-[[6-(N-methylanilino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol
CID 156896509

Frequently Asked Questions

What is the IUPAC name of 2-[[9-propan-2-yl-6-[propan-2-yl-[(4-pyridin-2-ylphenyl)methyl]amino]purin-2-yl]amino]butan-1-ol?
The IUPAC name of 2-[[9-propan-2-yl-6-[propan-2-yl-[(4-pyridin-2-ylphenyl)methyl]amino]purin-2-yl]amino]butan-1-ol (CID 171765919) is 2-[[9-propan-2-yl-6-[propan-2-yl-[(4-pyridin-2-ylphenyl)methyl]amino]purin-2-yl]amino]butan-1-ol.
What is the SMILES notation for 2-[[9-propan-2-yl-6-[propan-2-yl-[(4-pyridin-2-ylphenyl)methyl]amino]purin-2-yl]amino]butan-1-ol?
The canonical SMILES for 2-[[9-propan-2-yl-6-[propan-2-yl-[(4-pyridin-2-ylphenyl)methyl]amino]purin-2-yl]amino]butan-1-ol is CCC(CO)Nc1nc(N(Cc2ccc(-c3ccccn3)cc2)C(C)C)c2ncn(C(C)C)c2n1.
What is the InChIKey of 2-[[9-propan-2-yl-6-[propan-2-yl-[(4-pyridin-2-ylphenyl)methyl]amino]purin-2-yl]amino]butan-1-ol?
The InChIKey is LKBJZHIYWHMESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O/c1-6-22(16-35)30-27-31-25(24-26(32-27)34(17-29-24)19(4)5)33(18(2)3)15-20-10-12-21(13-11-20)23-9-7-8-14-28-23/h7-14,17-19,22,35H,6,15-16H2,1-5H3,(H,30,31,32).
What are the key properties of 2-[[9-propan-2-yl-6-[propan-2-yl-[(4-pyridin-2-ylphenyl)methyl]amino]purin-2-yl]amino]butan-1-ol?
2-[[9-propan-2-yl-6-[propan-2-yl-[(4-pyridin-2-ylphenyl)methyl]amino]purin-2-yl]amino]butan-1-ol has a molecular weight of 473.63 g/mol, XLogP of 5.07, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-propan-2-yl-6-[propan-2-yl-[(4-pyridin-2-ylphenyl)methyl]amino]purin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 171765919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).