4-[8-(2-chloro-4,6-difluoroanilino)-2-[[(2S,4S)-2-fluorooxan-4-yl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide

C24H27ClF3N7O2 — CID 140709299

IUPAC4-[8-(2-chloro-4,6-difluoroanilino)-2-[[(2S,4S)-2-fluorooxan-4-yl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide
SMILESCC1(C(N)=O)CCC(n2c(Nc3c(F)cc(F)cc3Cl)nc3cnc(N[C@H]4CCO[C@@H](F)C4)nc32)CC1
InChIInChI=1S/C24H27ClF3N7O2/c1-24(21(29)36)5-2-14(3-6-24)35-20-17(11-30-22(34-20)31-13-4-7-37-18(28)10-13)32-23(35)33-19-15(25)8-12(26)9-16(19)27/h8-9,11,13-14,18H,2-7,10H2,1H3,(H2,29,36)(H,32,33)(H,30,31,34)/t13-,14?,18+,24?/m0/s1
InChIKeyQRFQJWIZMZAHGB-IUPQDQSXSA-N
MW537.97 g/mol
LogP4.99
Rot. Bonds6

About 4-[8-(2-chloro-4,6-difluoroanilino)-2-[[(2S,4S)-2-fluorooxan-4-yl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide

4-[8-(2-chloro-4,6-difluoroanilino)-2-[[(2S,4S)-2-fluorooxan-4-yl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide (PubChem CID 140709299) has the molecular formula C24H27ClF3N7O2 and a molecular weight of 537.97 g/mol. Its IUPAC name is 4-[8-(2-chloro-4,6-difluoroanilino)-2-[[(2S,4S)-2-fluorooxan-4-yl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[8-(2-chloro-4,6-difluoroanilino)-2-[[(2S,4S)-2-fluorooxan-4-yl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide
PubChem CID140709299
Molecular FormulaC24H27ClF3N7O2
Molecular Weight537.97 g/mol
Exact Mass537.19
IUPAC Name4-[8-(2-chloro-4,6-difluoroanilino)-2-[[(2S,4S)-2-fluorooxan-4-yl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide
SMILESCC1(C(N)=O)CCC(n2c(Nc3c(F)cc(F)cc3Cl)nc3cnc(N[C@H]4CCO[C@@H](F)C4)nc32)CC1
InChIInChI=1S/C24H27ClF3N7O2/c1-24(21(29)36)5-2-14(3-6-24)35-20-17(11-30-22(34-20)31-13-4-7-37-18(28)10-13)32-23(35)33-19-15(25)8-12(26)9-16(19)27/h8-9,11,13-14,18H,2-7,10H2,1H3,(H2,29,36)(H,32,33)(H,30,31,34)/t13-,14?,18+,24?/m0/s1
InChIKeyQRFQJWIZMZAHGB-IUPQDQSXSA-N
XLogP4.99
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.97
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[8-(2-chloro-4,6-difluoroanilino)-2-[[(2S,4S)-2-fluorooxan-4-yl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

4-[2-(cyclobutylamino)-8-(2,6-dichloro-4-fluoroanilino)purin-9-yl]-1-methylcyclohexane-1-carboxamide
CID 121254570
4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1R,3R)-3-hydroxycyclopentyl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide
CID 121253555
4-[8-(2,6-dichloro-4-fluoroanilino)-2-[(3-hydroxycyclohexyl)amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide
CID 140709279
4-[2-[[(2S,4S)-2-fluorooxan-4-yl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 140709283
4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(2S,4S)-2-fluorooxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 140709307
4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(3R)-3-hydroxycyclohexyl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide
CID 121261137
ethyl 1-methyl-4-[2-(oxan-4-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxylate
CID 126569389
4-[2-[[(3R)-3-hydroxy-4,4-dimethylcyclohexyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121261058
4-[8-(2-chloro-4,6-difluoroanilino)-2-[[(3S)-oxan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121252871
4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(2S,4S)-2-methyloxan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 140709308
4-[2-[(2-methyloxan-4-yl)amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 140709258
4-[8-(2,6-dichloro-4-fluoroanilino)-2-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121253982

Frequently Asked Questions

What is the IUPAC name of 4-[8-(2-chloro-4,6-difluoroanilino)-2-[[(2S,4S)-2-fluorooxan-4-yl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-[8-(2-chloro-4,6-difluoroanilino)-2-[[(2S,4S)-2-fluorooxan-4-yl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide (CID 140709299) is 4-[8-(2-chloro-4,6-difluoroanilino)-2-[[(2S,4S)-2-fluorooxan-4-yl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[8-(2-chloro-4,6-difluoroanilino)-2-[[(2S,4S)-2-fluorooxan-4-yl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[8-(2-chloro-4,6-difluoroanilino)-2-[[(2S,4S)-2-fluorooxan-4-yl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide is CC1(C(N)=O)CCC(n2c(Nc3c(F)cc(F)cc3Cl)nc3cnc(N[C@H]4CCO[C@@H](F)C4)nc32)CC1.
What is the InChIKey of 4-[8-(2-chloro-4,6-difluoroanilino)-2-[[(2S,4S)-2-fluorooxan-4-yl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide?
The InChIKey is QRFQJWIZMZAHGB-IUPQDQSXSA-N. The full InChI is InChI=1S/C24H27ClF3N7O2/c1-24(21(29)36)5-2-14(3-6-24)35-20-17(11-30-22(34-20)31-13-4-7-37-18(28)10-13)32-23(35)33-19-15(25)8-12(26)9-16(19)27/h8-9,11,13-14,18H,2-7,10H2,1H3,(H2,29,36)(H,32,33)(H,30,31,34)/t13-,14?,18+,24?/m0/s1.
What are the key properties of 4-[8-(2-chloro-4,6-difluoroanilino)-2-[[(2S,4S)-2-fluorooxan-4-yl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide?
4-[8-(2-chloro-4,6-difluoroanilino)-2-[[(2S,4S)-2-fluorooxan-4-yl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide has a molecular weight of 537.97 g/mol, XLogP of 4.99, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(2-chloro-4,6-difluoroanilino)-2-[[(2S,4S)-2-fluorooxan-4-yl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 140709299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).