3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid

C24H28Cl2N8O3 — CID 130475776

IUPAC3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid
SMILESNC(=O)C1CCC(n2c(Nc3c(Cl)cccc3Cl)nc3cnc(NC4CCCN(C(=O)O)C4)nc32)CC1
InChIInChI=1S/C24H28Cl2N8O3/c25-16-4-1-5-17(26)19(16)31-23-30-18-11-28-22(29-14-3-2-10-33(12-14)24(36)37)32-21(18)34(23)15-8-6-13(7-9-15)20(27)35/h1,4-5,11,13-15H,2-3,6-10,12H2,(H2,27,35)(H,30,31)(H,36,37)(H,28,29,32)
InChIKeyYMJULAMHOMNVAA-UHFFFAOYSA-N
MW547.45 g/mol
LogP4.65
Rot. Bonds6

About 3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid

3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 130475776) has the molecular formula C24H28Cl2N8O3 and a molecular weight of 547.45 g/mol. Its IUPAC name is 3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid
PubChem CID130475776
Molecular FormulaC24H28Cl2N8O3
Molecular Weight547.45 g/mol
Exact Mass546.17
IUPAC Name3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid
SMILESNC(=O)C1CCC(n2c(Nc3c(Cl)cccc3Cl)nc3cnc(NC4CCCN(C(=O)O)C4)nc32)CC1
InChIInChI=1S/C24H28Cl2N8O3/c25-16-4-1-5-17(26)19(16)31-23-30-18-11-28-22(29-14-3-2-10-33(12-14)24(36)37)32-21(18)34(23)15-8-6-13(7-9-15)20(27)35/h1,4-5,11,13-15H,2-3,6-10,12H2,(H2,27,35)(H,30,31)(H,36,37)(H,28,29,32)
InChIKeyYMJULAMHOMNVAA-UHFFFAOYSA-N
XLogP4.65
TPSA151.29 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.45
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid with MolForge

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Related Compounds

methyl (3R)-3-[[9-(4-carbamoylcyclohexyl)-8-(2-chloro-6-fluoroanilino)purin-2-yl]amino]piperidine-1-carboxylate
CID 121254150
3-[[9-(4-carbamoylcyclohexyl)-8-(2,3,4-trifluoroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid
CID 130475786
4-[8-(2,6-dichloroanilino)-2-[[(3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121261039
(3R)-3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloro-4-cyanoanilino)purin-2-yl]amino]-N-methylpiperidine-1-carboxamide
CID 121253469
4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(3R)-1-phenylpiperidin-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121254119
4-[8-(2-chloro-6-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254379
4-[2-[[(3R)-1-benzylpiperidin-3-yl]amino]-8-(2-chloro-4,6-difluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254297
4-[8-(3-chloroanilino)-2-(cyclopentylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253798
4-[2-[(3-hydroxycyclohexyl)amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 140709270
propan-2-yl 3-[[9-(4-carbamoylcyclohexyl)-8-(2,4-dichloro-6-fluoroanilino)purin-2-yl]amino]piperidine-1-carboxylate
CID 121254523
4-[2-(oxan-4-ylamino)-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253880
4-[2-[[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253948

Frequently Asked Questions

What is the IUPAC name of 3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid (CID 130475776) is 3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid is NC(=O)C1CCC(n2c(Nc3c(Cl)cccc3Cl)nc3cnc(NC4CCCN(C(=O)O)C4)nc32)CC1.
What is the InChIKey of 3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is YMJULAMHOMNVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N8O3/c25-16-4-1-5-17(26)19(16)31-23-30-18-11-28-22(29-14-3-2-10-33(12-14)24(36)37)32-21(18)34(23)15-8-6-13(7-9-15)20(27)35/h1,4-5,11,13-15H,2-3,6-10,12H2,(H2,27,35)(H,30,31)(H,36,37)(H,28,29,32).
What are the key properties of 3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid?
3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 547.45 g/mol, XLogP of 4.65, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 130475776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).