(4R)-4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(1R,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]heptanamide

C25H30ClFN8O2 — CID 126598269

IUPAC(4R)-4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(1R,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]heptanamide
SMILESCCC[C@H](CCC(N)=O)n1c(Nc2c(F)cc(C#N)cc2Cl)nc2cnc(N[C@@H]3CCC[C@@H](O)C3)nc21
InChIInChI=1S/C25H30ClFN8O2/c1-2-4-16(7-8-21(29)37)35-23-20(13-30-24(34-23)31-15-5-3-6-17(36)11-15)32-25(35)33-22-18(26)9-14(12-28)10-19(22)27/h9-10,13,15-17,36H,2-8,11H2,1H3,(H2,29,37)(H,32,33)(H,30,31,34)/t15-,16-,17-/m1/s1
InChIKeyCMFDTGOWNCNWFM-BRWVUGGUSA-N
MW529.02 g/mol
LogP4.56
Rot. Bonds10

About (4R)-4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(1R,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]heptanamide

(4R)-4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(1R,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]heptanamide (PubChem CID 126598269) has the molecular formula C25H30ClFN8O2 and a molecular weight of 529.02 g/mol. Its IUPAC name is (4R)-4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(1R,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]heptanamide.

Molecular Properties

Compound Name(4R)-4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(1R,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]heptanamide
PubChem CID126598269
Molecular FormulaC25H30ClFN8O2
Molecular Weight529.02 g/mol
Exact Mass528.22
IUPAC Name(4R)-4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(1R,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]heptanamide
SMILESCCC[C@H](CCC(N)=O)n1c(Nc2c(F)cc(C#N)cc2Cl)nc2cnc(N[C@@H]3CCC[C@@H](O)C3)nc21
InChIInChI=1S/C25H30ClFN8O2/c1-2-4-16(7-8-21(29)37)35-23-20(13-30-24(34-23)31-15-5-3-6-17(36)11-15)32-25(35)33-22-18(26)9-14(12-28)10-19(22)27/h9-10,13,15-17,36H,2-8,11H2,1H3,(H2,29,37)(H,32,33)(H,30,31,34)/t15-,16-,17-/m1/s1
InChIKeyCMFDTGOWNCNWFM-BRWVUGGUSA-N
XLogP4.56
TPSA154.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.02
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(3R)-3-hydroxycyclohexyl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide
CID 121261137
3,5-difluoro-4-[[2-[[(1R)-3-hydroxycyclohexyl]amino]-9-methylpurin-8-yl]amino]benzonitrile
CID 146587084
4-[8-(4-cyano-2,6-difluoroanilino)-2-[[(1R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 146587083
4-[8-(2,6-dichloro-4-cyanoanilino)-2-[[(1R,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121253794
4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1R,3S)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121253973
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-[[2-[[(3R)-1-benzylpiperidin-3-yl]amino]-9-methylpurin-8-yl]amino]-3-chloro-5-fluorobenzonitrile
CID 138501965
4-[8-(2,6-dichloro-4-fluoroanilino)-2-[(3-hydroxycyclohexyl)amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide
CID 140709279
4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1R,3R)-3-hydroxycyclopentyl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide
CID 121253555
4-[2-[[(3S)-3-hydroxycyclohexyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121261091
4-[2-[(3-hydroxycyclohexyl)amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 140709270
4-[8-(2,6-dichloro-4-cyanoanilino)-2-[[(4S)-oxepan-4-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 175859812

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(1R,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]heptanamide?
The IUPAC name of (4R)-4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(1R,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]heptanamide (CID 126598269) is (4R)-4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(1R,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]heptanamide.
What is the SMILES notation for (4R)-4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(1R,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]heptanamide?
The canonical SMILES for (4R)-4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(1R,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]heptanamide is CCC[C@H](CCC(N)=O)n1c(Nc2c(F)cc(C#N)cc2Cl)nc2cnc(N[C@@H]3CCC[C@@H](O)C3)nc21.
What is the InChIKey of (4R)-4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(1R,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]heptanamide?
The InChIKey is CMFDTGOWNCNWFM-BRWVUGGUSA-N. The full InChI is InChI=1S/C25H30ClFN8O2/c1-2-4-16(7-8-21(29)37)35-23-20(13-30-24(34-23)31-15-5-3-6-17(36)11-15)32-25(35)33-22-18(26)9-14(12-28)10-19(22)27/h9-10,13,15-17,36H,2-8,11H2,1H3,(H2,29,37)(H,32,33)(H,30,31,34)/t15-,16-,17-/m1/s1.
What are the key properties of (4R)-4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(1R,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]heptanamide?
(4R)-4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(1R,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]heptanamide has a molecular weight of 529.02 g/mol, XLogP of 4.56, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(1R,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]heptanamide is sourced from PubChem (CID 126598269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).