4-[8-(2,4-difluoroanilino)-2-[[(3R)-3-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide

C24H29F2N7O2 — CID 121260987

IUPAC4-[8-(2,4-difluoroanilino)-2-[[(3R)-3-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
SMILESC[C@H]1COCCC1Nc1ncc2nc(Nc3ccc(F)cc3F)n(C3CCC(C(N)=O)CC3)c2n1
InChIInChI=1S/C24H29F2N7O2/c1-13-12-35-9-8-18(13)29-23-28-11-20-22(32-23)33(16-5-2-14(3-6-16)21(27)34)24(31-20)30-19-7-4-15(25)10-17(19)26/h4,7,10-11,13-14,16,18H,2-3,5-6,8-9,12H2,1H3,(H2,27,34)(H,30,31)(H,28,29,32)/t13-,14?,16?,18?/m0/s1
InChIKeyOSRWVVQRSPRZRV-NTMXOVRWSA-N
MW485.54 g/mol
LogP3.90
Rot. Bonds6

About 4-[8-(2,4-difluoroanilino)-2-[[(3R)-3-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide

4-[8-(2,4-difluoroanilino)-2-[[(3R)-3-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide (PubChem CID 121260987) has the molecular formula C24H29F2N7O2 and a molecular weight of 485.54 g/mol. Its IUPAC name is 4-[8-(2,4-difluoroanilino)-2-[[(3R)-3-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[8-(2,4-difluoroanilino)-2-[[(3R)-3-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
PubChem CID121260987
Molecular FormulaC24H29F2N7O2
Molecular Weight485.54 g/mol
Exact Mass485.24
IUPAC Name4-[8-(2,4-difluoroanilino)-2-[[(3R)-3-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
SMILESC[C@H]1COCCC1Nc1ncc2nc(Nc3ccc(F)cc3F)n(C3CCC(C(N)=O)CC3)c2n1
InChIInChI=1S/C24H29F2N7O2/c1-13-12-35-9-8-18(13)29-23-28-11-20-22(32-23)33(16-5-2-14(3-6-16)21(27)34)24(31-20)30-19-7-4-15(25)10-17(19)26/h4,7,10-11,13-14,16,18H,2-3,5-6,8-9,12H2,1H3,(H2,27,34)(H,30,31)(H,28,29,32)/t13-,14?,16?,18?/m0/s1
InChIKeyOSRWVVQRSPRZRV-NTMXOVRWSA-N
XLogP3.90
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-[[(3R)-3-methyloxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121261120
4-[8-(4-chloro-2-fluoroanilino)-2-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121261021
4-[8-(4-fluoro-2-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254081
4-[8-(2,6-difluoroanilino)-2-[[(3S,4S)-3-fluorooxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121254181
4-[8-(2,3-difluoro-4-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253662
4-[8-(4-chloro-2,3-difluoroanilino)-2-[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121253394
4-[8-(2,3-difluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254300
4-[8-(2-chloro-4,6-difluoroanilino)-2-[(4-hydroxyoxolan-3-yl)amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121253923
4-[8-(5-chloro-2-fluoro-4-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253809
4-[2-(oxepan-4-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253376
4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254567
2-N-cyclohexyl-8-N-(2,4-difluorophenyl)-9-[(3S)-oxolan-3-yl]purine-2,8-diamine
CID 70320390

Frequently Asked Questions

What is the IUPAC name of 4-[8-(2,4-difluoroanilino)-2-[[(3R)-3-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[8-(2,4-difluoroanilino)-2-[[(3R)-3-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide (CID 121260987) is 4-[8-(2,4-difluoroanilino)-2-[[(3R)-3-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[8-(2,4-difluoroanilino)-2-[[(3R)-3-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[8-(2,4-difluoroanilino)-2-[[(3R)-3-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide is C[C@H]1COCCC1Nc1ncc2nc(Nc3ccc(F)cc3F)n(C3CCC(C(N)=O)CC3)c2n1.
What is the InChIKey of 4-[8-(2,4-difluoroanilino)-2-[[(3R)-3-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide?
The InChIKey is OSRWVVQRSPRZRV-NTMXOVRWSA-N. The full InChI is InChI=1S/C24H29F2N7O2/c1-13-12-35-9-8-18(13)29-23-28-11-20-22(32-23)33(16-5-2-14(3-6-16)21(27)34)24(31-20)30-19-7-4-15(25)10-17(19)26/h4,7,10-11,13-14,16,18H,2-3,5-6,8-9,12H2,1H3,(H2,27,34)(H,30,31)(H,28,29,32)/t13-,14?,16?,18?/m0/s1.
What are the key properties of 4-[8-(2,4-difluoroanilino)-2-[[(3R)-3-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide?
4-[8-(2,4-difluoroanilino)-2-[[(3R)-3-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide has a molecular weight of 485.54 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(2,4-difluoroanilino)-2-[[(3R)-3-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121260987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).