4-[[8-(2,4-difluoroanilino)-9-[(1R,3S)-3-(2-hydroxypropan-2-yl)cyclopentyl]purin-2-yl]amino]cyclohexan-1-ol

C25H32F2N6O2 — CID 11605498

IUPAC4-[[8-(2,4-difluoroanilino)-9-[(1R,3S)-3-(2-hydroxypropan-2-yl)cyclopentyl]purin-2-yl]amino]cyclohexan-1-ol
SMILESCC(C)(O)[C@H]1CC[C@@H](n2c(Nc3ccc(F)cc3F)nc3cnc(NC4CCC(O)CC4)nc32)C1
InChIInChI=1S/C25H32F2N6O2/c1-25(2,35)14-3-7-17(11-14)33-22-21(31-24(33)30-20-10-4-15(26)12-19(20)27)13-28-23(32-22)29-16-5-8-18(34)9-6-16/h4,10,12-14,16-18,34-35H,3,5-9,11H2,1-2H3,(H,30,31)(H,28,29,32)/t14-,16?,17+,18?/m0/s1
InChIKeyFBXWXCHKRGPKGC-FQXVJMBOSA-N
MW486.57 g/mol
LogP4.68
Rot. Bonds6

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

4-[[8-(2,4-difluoroanilino)-9-[(1R,3S)-3-(2-hydroxypropan-2-yl)cyclopentyl]purin-2-yl]amino]cyclohexan-1-ol (PubChem CID 11605498) has the molecular formula C25H32F2N6O2 and a molecular weight of 486.57 g/mol. Its IUPAC name is 4-[[8-(2,4-difluoroanilino)-9-[(1R,3S)-3-(2-hydroxypropan-2-yl)cyclopentyl]purin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[8-(2,4-difluoroanilino)-9-[(1R,3S)-3-(2-hydroxypropan-2-yl)cyclopentyl]purin-2-yl]amino]cyclohexan-1-ol
PubChem CID11605498
Molecular FormulaC25H32F2N6O2
Molecular Weight486.57 g/mol
Exact Mass486.26
IUPAC Name4-[[8-(2,4-difluoroanilino)-9-[(1R,3S)-3-(2-hydroxypropan-2-yl)cyclopentyl]purin-2-yl]amino]cyclohexan-1-ol
SMILESCC(C)(O)[C@H]1CC[C@@H](n2c(Nc3ccc(F)cc3F)nc3cnc(NC4CCC(O)CC4)nc32)C1
InChIInChI=1S/C25H32F2N6O2/c1-25(2,35)14-3-7-17(11-14)33-22-21(31-24(33)30-20-10-4-15(26)12-19(20)27)13-28-23(32-22)29-16-5-8-18(34)9-6-16/h4,10,12-14,16-18,34-35H,3,5-9,11H2,1-2H3,(H,30,31)(H,28,29,32)/t14-,16?,17+,18?/m0/s1
InChIKeyFBXWXCHKRGPKGC-FQXVJMBOSA-N
XLogP4.68
TPSA108.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-(2,4-difluoroanilino)-9-[(1R,3S)-3-(2-hydroxypropan-2-yl)cyclopentyl]purin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[8-(2,4-difluoroanilino)-9-[(1R,3S)-3-(2-hydroxypropan-2-yl)cyclopentyl]purin-2-yl]amino]cyclohexan-1-ol (CID 11605498) is 4-[[8-(2,4-difluoroanilino)-9-[(1R,3S)-3-(2-hydroxypropan-2-yl)cyclopentyl]purin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[8-(2,4-difluoroanilino)-9-[(1R,3S)-3-(2-hydroxypropan-2-yl)cyclopentyl]purin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[8-(2,4-difluoroanilino)-9-[(1R,3S)-3-(2-hydroxypropan-2-yl)cyclopentyl]purin-2-yl]amino]cyclohexan-1-ol is CC(C)(O)[C@H]1CC[C@@H](n2c(Nc3ccc(F)cc3F)nc3cnc(NC4CCC(O)CC4)nc32)C1.
What is the InChIKey of 4-[[8-(2,4-difluoroanilino)-9-[(1R,3S)-3-(2-hydroxypropan-2-yl)cyclopentyl]purin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is FBXWXCHKRGPKGC-FQXVJMBOSA-N. The full InChI is InChI=1S/C25H32F2N6O2/c1-25(2,35)14-3-7-17(11-14)33-22-21(31-24(33)30-20-10-4-15(26)12-19(20)27)13-28-23(32-22)29-16-5-8-18(34)9-6-16/h4,10,12-14,16-18,34-35H,3,5-9,11H2,1-2H3,(H,30,31)(H,28,29,32)/t14-,16?,17+,18?/m0/s1.
What are the key properties of 4-[[8-(2,4-difluoroanilino)-9-[(1R,3S)-3-(2-hydroxypropan-2-yl)cyclopentyl]purin-2-yl]amino]cyclohexan-1-ol?
4-[[8-(2,4-difluoroanilino)-9-[(1R,3S)-3-(2-hydroxypropan-2-yl)cyclopentyl]purin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 486.57 g/mol, XLogP of 4.68, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-(2,4-difluoroanilino)-9-[(1R,3S)-3-(2-hydroxypropan-2-yl)cyclopentyl]purin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 11605498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).