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

C23H26Cl2FN7O — CID 121254570

IUPAC4-[2-(cyclobutylamino)-8-(2,6-dichloro-4-fluoroanilino)purin-9-yl]-1-methylcyclohexane-1-carboxamide
SMILESCC1(C(N)=O)CCC(n2c(Nc3c(Cl)cc(F)cc3Cl)nc3cnc(NC4CCC4)nc32)CC1
InChIInChI=1S/C23H26Cl2FN7O/c1-23(20(27)34)7-5-14(6-8-23)33-19-17(11-28-21(32-19)29-13-3-2-4-13)30-22(33)31-18-15(24)9-12(26)10-16(18)25/h9-11,13-14H,2-8H2,1H3,(H2,27,34)(H,30,31)(H,28,29,32)
InChIKeyVHWPRWIONSKIKG-UHFFFAOYSA-N
MW506.41 g/mol
LogP5.59
Rot. Bonds6

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

4-[2-(cyclobutylamino)-8-(2,6-dichloro-4-fluoroanilino)purin-9-yl]-1-methylcyclohexane-1-carboxamide (PubChem CID 121254570) has the molecular formula C23H26Cl2FN7O and a molecular weight of 506.41 g/mol. Its IUPAC name is 4-[2-(cyclobutylamino)-8-(2,6-dichloro-4-fluoroanilino)purin-9-yl]-1-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[2-(cyclobutylamino)-8-(2,6-dichloro-4-fluoroanilino)purin-9-yl]-1-methylcyclohexane-1-carboxamide
PubChem CID121254570
Molecular FormulaC23H26Cl2FN7O
Molecular Weight506.41 g/mol
Exact Mass505.16
IUPAC Name4-[2-(cyclobutylamino)-8-(2,6-dichloro-4-fluoroanilino)purin-9-yl]-1-methylcyclohexane-1-carboxamide
SMILESCC1(C(N)=O)CCC(n2c(Nc3c(Cl)cc(F)cc3Cl)nc3cnc(NC4CCC4)nc32)CC1
InChIInChI=1S/C23H26Cl2FN7O/c1-23(20(27)34)7-5-14(6-8-23)33-19-17(11-28-21(32-19)29-13-3-2-4-13)30-22(33)31-18-15(24)9-12(26)10-16(18)25/h9-11,13-14H,2-8H2,1H3,(H2,27,34)(H,30,31)(H,28,29,32)
InChIKeyVHWPRWIONSKIKG-UHFFFAOYSA-N
XLogP5.59
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.41
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[8-(2,6-dichloro-4-fluoroanilino)-2-[(3-hydroxycyclohexyl)amino]purin-9-yl]-1-methylcyclohexane-1-carboxamide
CID 140709279
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-[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-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121253982
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-(oxan-4-ylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253880
4-[8-(2,6-dichloro-4-fluoroanilino)-2-[[4-(1,2,4-oxadiazol-5-yl)cyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121254455
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-[2-[(3-hydroxycyclohexyl)amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 140709270
4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121253564

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclobutylamino)-8-(2,6-dichloro-4-fluoroanilino)purin-9-yl]-1-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-[2-(cyclobutylamino)-8-(2,6-dichloro-4-fluoroanilino)purin-9-yl]-1-methylcyclohexane-1-carboxamide (CID 121254570) is 4-[2-(cyclobutylamino)-8-(2,6-dichloro-4-fluoroanilino)purin-9-yl]-1-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[2-(cyclobutylamino)-8-(2,6-dichloro-4-fluoroanilino)purin-9-yl]-1-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[2-(cyclobutylamino)-8-(2,6-dichloro-4-fluoroanilino)purin-9-yl]-1-methylcyclohexane-1-carboxamide is CC1(C(N)=O)CCC(n2c(Nc3c(Cl)cc(F)cc3Cl)nc3cnc(NC4CCC4)nc32)CC1.
What is the InChIKey of 4-[2-(cyclobutylamino)-8-(2,6-dichloro-4-fluoroanilino)purin-9-yl]-1-methylcyclohexane-1-carboxamide?
The InChIKey is VHWPRWIONSKIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2FN7O/c1-23(20(27)34)7-5-14(6-8-23)33-19-17(11-28-21(32-19)29-13-3-2-4-13)30-22(33)31-18-15(24)9-12(26)10-16(18)25/h9-11,13-14H,2-8H2,1H3,(H2,27,34)(H,30,31)(H,28,29,32).
What are the key properties of 4-[2-(cyclobutylamino)-8-(2,6-dichloro-4-fluoroanilino)purin-9-yl]-1-methylcyclohexane-1-carboxamide?
4-[2-(cyclobutylamino)-8-(2,6-dichloro-4-fluoroanilino)purin-9-yl]-1-methylcyclohexane-1-carboxamide has a molecular weight of 506.41 g/mol, XLogP of 5.59, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclobutylamino)-8-(2,6-dichloro-4-fluoroanilino)purin-9-yl]-1-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 121254570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).