2-[(1S,3R)-3-[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]cyclopentyl]propan-2-ol

C24H29F2N5O2 — CID 57401443

IUPAC2-[(1S,3R)-3-[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]cyclopentyl]propan-2-ol
SMILESCC(C)(O)[C@H]1CC[C@@H](c2ncc3nc(Nc4ccc(F)cc4F)n(C4CCOCC4)c3n2)C1
InChIInChI=1S/C24H29F2N5O2/c1-24(2,32)15-4-3-14(11-15)21-27-13-20-22(30-21)31(17-7-9-33-10-8-17)23(29-20)28-19-6-5-16(25)12-18(19)26/h5-6,12-15,17,32H,3-4,7-11H2,1-2H3,(H,28,29)/t14-,15+/m1/s1
InChIKeyJPJFWEVMWXMYLI-CABCVRRESA-N
MW457.53 g/mol
LogP4.85
Rot. Bonds5

About 2-[(1S,3R)-3-[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]cyclopentyl]propan-2-ol

2-[(1S,3R)-3-[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]cyclopentyl]propan-2-ol (PubChem CID 57401443) has the molecular formula C24H29F2N5O2 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[(1S,3R)-3-[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]cyclopentyl]propan-2-ol.

Molecular Properties

Compound Name2-[(1S,3R)-3-[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]cyclopentyl]propan-2-ol
PubChem CID57401443
Molecular FormulaC24H29F2N5O2
Molecular Weight457.53 g/mol
Exact Mass457.23
IUPAC Name2-[(1S,3R)-3-[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]cyclopentyl]propan-2-ol
SMILESCC(C)(O)[C@H]1CC[C@@H](c2ncc3nc(Nc4ccc(F)cc4F)n(C4CCOCC4)c3n2)C1
InChIInChI=1S/C24H29F2N5O2/c1-24(2,32)15-4-3-14(11-15)21-27-13-20-22(30-21)31(17-7-9-33-10-8-17)23(29-20)28-19-6-5-16(25)12-18(19)26/h5-6,12-15,17,32H,3-4,7-11H2,1-2H3,(H,28,29)/t14-,15+/m1/s1
InChIKeyJPJFWEVMWXMYLI-CABCVRRESA-N
XLogP4.85
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-3-[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]cyclopentyl]propan-2-ol?
The IUPAC name of 2-[(1S,3R)-3-[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]cyclopentyl]propan-2-ol (CID 57401443) is 2-[(1S,3R)-3-[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]cyclopentyl]propan-2-ol.
What is the SMILES notation for 2-[(1S,3R)-3-[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]cyclopentyl]propan-2-ol?
The canonical SMILES for 2-[(1S,3R)-3-[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]cyclopentyl]propan-2-ol is CC(C)(O)[C@H]1CC[C@@H](c2ncc3nc(Nc4ccc(F)cc4F)n(C4CCOCC4)c3n2)C1.
What is the InChIKey of 2-[(1S,3R)-3-[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]cyclopentyl]propan-2-ol?
The InChIKey is JPJFWEVMWXMYLI-CABCVRRESA-N. The full InChI is InChI=1S/C24H29F2N5O2/c1-24(2,32)15-4-3-14(11-15)21-27-13-20-22(30-21)31(17-7-9-33-10-8-17)23(29-20)28-19-6-5-16(25)12-18(19)26/h5-6,12-15,17,32H,3-4,7-11H2,1-2H3,(H,28,29)/t14-,15+/m1/s1.
What are the key properties of 2-[(1S,3R)-3-[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]cyclopentyl]propan-2-ol?
2-[(1S,3R)-3-[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]cyclopentyl]propan-2-ol has a molecular weight of 457.53 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R)-3-[8-(2,4-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]cyclopentyl]propan-2-ol is sourced from PubChem (CID 57401443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).