4-[8-(2,6-dichloro-4-fluoroanilino)-2-[(3-hydroxycyclohexyl)amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide

C25H30Cl2FN7O2 — CID 140709279

IUPAC4-[8-(2,6-dichloro-4-fluoroanilino)-2-[(3-hydroxycyclohexyl)amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide
SMILESCC1(C(N)=O)CCC(n2c(Nc3c(Cl)cc(F)cc3Cl)nc3cnc(NC4CCCC(O)C4)nc32)CC1
InChIInChI=1S/C25H30Cl2FN7O2/c1-25(22(29)37)7-5-15(6-8-25)35-21-19(12-30-23(34-21)31-14-3-2-4-16(36)11-14)32-24(35)33-20-17(26)9-13(28)10-18(20)27/h9-10,12,14-16,36H,2-8,11H2,1H3,(H2,29,37)(H,32,33)(H,30,31,34)
InChIKeyPOGADDMGNDBOML-UHFFFAOYSA-N
MW550.47 g/mol
LogP5.34
Rot. Bonds6

About 4-[8-(2,6-dichloro-4-fluoroanilino)-2-[(3-hydroxycyclohexyl)amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide

4-[8-(2,6-dichloro-4-fluoroanilino)-2-[(3-hydroxycyclohexyl)amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide (PubChem CID 140709279) has the molecular formula C25H30Cl2FN7O2 and a molecular weight of 550.47 g/mol. Its IUPAC name is 4-[8-(2,6-dichloro-4-fluoroanilino)-2-[(3-hydroxycyclohexyl)amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[8-(2,6-dichloro-4-fluoroanilino)-2-[(3-hydroxycyclohexyl)amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide
PubChem CID140709279
Molecular FormulaC25H30Cl2FN7O2
Molecular Weight550.47 g/mol
Exact Mass549.18
IUPAC Name4-[8-(2,6-dichloro-4-fluoroanilino)-2-[(3-hydroxycyclohexyl)amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide
SMILESCC1(C(N)=O)CCC(n2c(Nc3c(Cl)cc(F)cc3Cl)nc3cnc(NC4CCCC(O)C4)nc32)CC1
InChIInChI=1S/C25H30Cl2FN7O2/c1-25(22(29)37)7-5-15(6-8-25)35-21-19(12-30-23(34-21)31-14-3-2-4-16(36)11-14)32-24(35)33-20-17(26)9-13(28)10-18(20)27/h9-10,12,14-16,36H,2-8,11H2,1H3,(H2,29,37)(H,32,33)(H,30,31,34)
InChIKeyPOGADDMGNDBOML-UHFFFAOYSA-N
XLogP5.34
TPSA130.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.47
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-(cyclobutylamino)-8-(2,6-dichloro-4-fluoroanilino)purin-9-yl]-1-methylcyclohexane-1-carboxamide
CID 121254570
4-[8-(2-chloro-4-cyano-6-fluoroanilino)-2-[[(3R)-3-hydroxycyclohexyl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide
CID 121261137
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-chloro-4,6-difluoroanilino)-2-[[(2S,4S)-2-fluorooxan-4-yl]amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide
CID 140709299
4-[2-[(3-hydroxycyclohexyl)amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 140709270
4-[8-(2,6-dichloro-4-fluoroanilino)-2-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121253982
4-[2-[[(3S)-3-hydroxycyclohexyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121261091
4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1R,3S)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121253973
4-[8-(2,6-dichloro-4-cyanoanilino)-2-[[(1R,3R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121253794
4-[8-[2,6-dichloro-4-(trifluoromethoxy)anilino]-2-[[(1R)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121263759
4-[2-[[(1S,3S)-3-hydroxycyclopentyl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254495
4-[2-[[(3R)-3-hydroxy-4,4-dimethylcyclohexyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121261058

Frequently Asked Questions

What is the IUPAC name of 4-[8-(2,6-dichloro-4-fluoroanilino)-2-[(3-hydroxycyclohexyl)amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-[8-(2,6-dichloro-4-fluoroanilino)-2-[(3-hydroxycyclohexyl)amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide (CID 140709279) is 4-[8-(2,6-dichloro-4-fluoroanilino)-2-[(3-hydroxycyclohexyl)amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[8-(2,6-dichloro-4-fluoroanilino)-2-[(3-hydroxycyclohexyl)amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[8-(2,6-dichloro-4-fluoroanilino)-2-[(3-hydroxycyclohexyl)amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide is CC1(C(N)=O)CCC(n2c(Nc3c(Cl)cc(F)cc3Cl)nc3cnc(NC4CCCC(O)C4)nc32)CC1.
What is the InChIKey of 4-[8-(2,6-dichloro-4-fluoroanilino)-2-[(3-hydroxycyclohexyl)amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide?
The InChIKey is POGADDMGNDBOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2FN7O2/c1-25(22(29)37)7-5-15(6-8-25)35-21-19(12-30-23(34-21)31-14-3-2-4-16(36)11-14)32-24(35)33-20-17(26)9-13(28)10-18(20)27/h9-10,12,14-16,36H,2-8,11H2,1H3,(H2,29,37)(H,32,33)(H,30,31,34).
What are the key properties of 4-[8-(2,6-dichloro-4-fluoroanilino)-2-[(3-hydroxycyclohexyl)amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide?
4-[8-(2,6-dichloro-4-fluoroanilino)-2-[(3-hydroxycyclohexyl)amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide has a molecular weight of 550.47 g/mol, XLogP of 5.34, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(2,6-dichloro-4-fluoroanilino)-2-[(3-hydroxycyclohexyl)amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 140709279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).