N-[4-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]cyclohexyl]pyridine-3-carboxamide;ethane

C31H30Cl3N7O — CID 154648338

IUPACN-[4-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]cyclohexyl]pyridine-3-carboxamide;ethane
SMILESCC.O=C(NC1CCC(Nc2ncnc3c2nc(-c2ccc(Cl)cc2Cl)n3-c2ccc(Cl)cc2)CC1)c1cccnc1
InChIInChI=1S/C29H24Cl3N7O.C2H6/c30-18-3-10-22(11-4-18)39-27(23-12-5-19(31)14-24(23)32)38-25-26(34-16-35-28(25)39)36-20-6-8-21(9-7-20)37-29(40)17-2-1-13-33-15-17;1-2/h1-5,10-16,20-21H,6-9H2,(H,37,40)(H,34,35,36);1-2H3
InChIKeyWZCOYOAYAHOKCO-UHFFFAOYSA-N
MW622.99 g/mol
LogP8.02
Rot. Bonds6

About N-[4-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]cyclohexyl]pyridine-3-carboxamide;ethane

N-[4-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]cyclohexyl]pyridine-3-carboxamide;ethane (PubChem CID 154648338) has the molecular formula C31H30Cl3N7O and a molecular weight of 622.99 g/mol. Its IUPAC name is N-[4-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]cyclohexyl]pyridine-3-carboxamide;ethane.

Molecular Properties

Compound NameN-[4-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]cyclohexyl]pyridine-3-carboxamide;ethane
PubChem CID154648338
Molecular FormulaC31H30Cl3N7O
Molecular Weight622.99 g/mol
Exact Mass621.16
IUPAC NameN-[4-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]cyclohexyl]pyridine-3-carboxamide;ethane
SMILESCC.O=C(NC1CCC(Nc2ncnc3c2nc(-c2ccc(Cl)cc2Cl)n3-c2ccc(Cl)cc2)CC1)c1cccnc1
InChIInChI=1S/C29H24Cl3N7O.C2H6/c30-18-3-10-22(11-4-18)39-27(23-12-5-19(31)14-24(23)32)38-25-26(34-16-35-28(25)39)36-20-6-8-21(9-7-20)37-29(40)17-2-1-13-33-15-17;1-2/h1-5,10-16,20-21H,6-9H2,(H,37,40)(H,34,35,36);1-2H3
InChIKeyWZCOYOAYAHOKCO-UHFFFAOYSA-N
XLogP8.02
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.99
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]cyclohexyl]pyridine-3-carboxamide;ethane 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

9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-amine;cyclobutane;N-ethylpyridine-3-carboxamide
CID 154648331
9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)purin-6-amine
CID 154648300
1-[4-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone
CID 71714625
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]benzamide
CID 71455551
ethyl 2-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]acetate
CID 154648289
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzamide
CID 155547150
(3S)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]-N-ethylpiperidine-1-carboxamide
CID 71459198
N-[1-[8-(2-chlorophenyl)-9-(6-methyl-3-pyridinyl)purin-6-yl]piperidin-4-yl]benzamide
CID 158255251
N-[1-[9-(4-chlorophenyl)-8-(3-chloro-4-pyridinyl)purin-6-yl]piperidin-4-yl]pentanamide
CID 146257109
4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-cyclopentylpiperazine-1-carboxamide
CID 135156347
N-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]pyridine-3-carboxamide
CID 3458992
1-(4-chlorophenyl)-N-cyclohexyl-2-(2,4-dichlorophenyl)-5-[(dimethylamino)methyl]imidazole-4-carboxamide
CID 58961385

Frequently Asked Questions

What is the IUPAC name of N-[4-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]cyclohexyl]pyridine-3-carboxamide;ethane?
The IUPAC name of N-[4-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]cyclohexyl]pyridine-3-carboxamide;ethane (CID 154648338) is N-[4-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]cyclohexyl]pyridine-3-carboxamide;ethane.
What is the SMILES notation for N-[4-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]cyclohexyl]pyridine-3-carboxamide;ethane?
The canonical SMILES for N-[4-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]cyclohexyl]pyridine-3-carboxamide;ethane is CC.O=C(NC1CCC(Nc2ncnc3c2nc(-c2ccc(Cl)cc2Cl)n3-c2ccc(Cl)cc2)CC1)c1cccnc1.
What is the InChIKey of N-[4-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]cyclohexyl]pyridine-3-carboxamide;ethane?
The InChIKey is WZCOYOAYAHOKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl3N7O.C2H6/c30-18-3-10-22(11-4-18)39-27(23-12-5-19(31)14-24(23)32)38-25-26(34-16-35-28(25)39)36-20-6-8-21(9-7-20)37-29(40)17-2-1-13-33-15-17;1-2/h1-5,10-16,20-21H,6-9H2,(H,37,40)(H,34,35,36);1-2H3.
What are the key properties of N-[4-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]cyclohexyl]pyridine-3-carboxamide;ethane?
N-[4-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]cyclohexyl]pyridine-3-carboxamide;ethane has a molecular weight of 622.99 g/mol, XLogP of 8.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]cyclohexyl]pyridine-3-carboxamide;ethane is sourced from PubChem (CID 154648338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).