2-[(1R)-3-[2-[(4-propan-2-ylcyclohexyl)amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclopentyl]propan-2-ol

C28H37F3N6O — CID 70892273

IUPAC2-[(1R)-3-[2-[(4-propan-2-ylcyclohexyl)amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclopentyl]propan-2-ol
SMILESCC(C)C1CCC(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n(C4CC[C@@H](C(C)(C)O)C4)c3n2)CC1
InChIInChI=1S/C28H37F3N6O/c1-15(2)16-5-8-19(9-6-16)33-26-32-14-23-25(36-26)37(20-10-7-17(11-20)28(3,4)38)27(34-23)35-24-21(30)12-18(29)13-22(24)31/h12-17,19-20,38H,5-11H2,1-4H3,(H,34,35)(H,32,33,36)/t16?,17-,19?,20?/m1/s1
InChIKeyKYWZXCUMGDVGIK-KWTWZXGMSA-N
MW530.64 g/mol
LogP6.73
Rot. Bonds7

About 2-[(1R)-3-[2-[(4-propan-2-ylcyclohexyl)amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclopentyl]propan-2-ol

2-[(1R)-3-[2-[(4-propan-2-ylcyclohexyl)amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclopentyl]propan-2-ol (PubChem CID 70892273) has the molecular formula C28H37F3N6O and a molecular weight of 530.64 g/mol. Its IUPAC name is 2-[(1R)-3-[2-[(4-propan-2-ylcyclohexyl)amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclopentyl]propan-2-ol.

Molecular Properties

Compound Name2-[(1R)-3-[2-[(4-propan-2-ylcyclohexyl)amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclopentyl]propan-2-ol
PubChem CID70892273
Molecular FormulaC28H37F3N6O
Molecular Weight530.64 g/mol
Exact Mass530.30
IUPAC Name2-[(1R)-3-[2-[(4-propan-2-ylcyclohexyl)amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclopentyl]propan-2-ol
SMILESCC(C)C1CCC(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n(C4CC[C@@H](C(C)(C)O)C4)c3n2)CC1
InChIInChI=1S/C28H37F3N6O/c1-15(2)16-5-8-19(9-6-16)33-26-32-14-23-25(36-26)37(20-10-7-17(11-20)28(3,4)38)27(34-23)35-24-21(30)12-18(29)13-22(24)31/h12-17,19-20,38H,5-11H2,1-4H3,(H,34,35)(H,32,33,36)/t16?,17-,19?,20?/m1/s1
InChIKeyKYWZXCUMGDVGIK-KWTWZXGMSA-N
XLogP6.73
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.64
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(1R)-3-[2-[(4-propan-2-ylcyclohexyl)amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclopentyl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-3-[2-[(4-propan-2-ylcyclohexyl)amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclopentyl]propan-2-ol?
The IUPAC name of 2-[(1R)-3-[2-[(4-propan-2-ylcyclohexyl)amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclopentyl]propan-2-ol (CID 70892273) is 2-[(1R)-3-[2-[(4-propan-2-ylcyclohexyl)amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclopentyl]propan-2-ol.
What is the SMILES notation for 2-[(1R)-3-[2-[(4-propan-2-ylcyclohexyl)amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclopentyl]propan-2-ol?
The canonical SMILES for 2-[(1R)-3-[2-[(4-propan-2-ylcyclohexyl)amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclopentyl]propan-2-ol is CC(C)C1CCC(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n(C4CC[C@@H](C(C)(C)O)C4)c3n2)CC1.
What is the InChIKey of 2-[(1R)-3-[2-[(4-propan-2-ylcyclohexyl)amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclopentyl]propan-2-ol?
The InChIKey is KYWZXCUMGDVGIK-KWTWZXGMSA-N. The full InChI is InChI=1S/C28H37F3N6O/c1-15(2)16-5-8-19(9-6-16)33-26-32-14-23-25(36-26)37(20-10-7-17(11-20)28(3,4)38)27(34-23)35-24-21(30)12-18(29)13-22(24)31/h12-17,19-20,38H,5-11H2,1-4H3,(H,34,35)(H,32,33,36)/t16?,17-,19?,20?/m1/s1.
What are the key properties of 2-[(1R)-3-[2-[(4-propan-2-ylcyclohexyl)amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclopentyl]propan-2-ol?
2-[(1R)-3-[2-[(4-propan-2-ylcyclohexyl)amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclopentyl]propan-2-ol has a molecular weight of 530.64 g/mol, XLogP of 6.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-3-[2-[(4-propan-2-ylcyclohexyl)amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclopentyl]propan-2-ol is sourced from PubChem (CID 70892273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).