9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-amine;cyclobutane;N-ethylpyridine-3-carboxamide

C29H28Cl3N7O — CID 154648331

IUPAC9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-amine;cyclobutane;N-ethylpyridine-3-carboxamide
SMILESC1CCC1.CCNC(=O)c1cccnc1.Nc1ncnc2c1nc(-c1ccc(Cl)cc1Cl)n2-c1ccc(Cl)cc1
InChIInChI=1S/C17H10Cl3N5.C8H10N2O.C4H8/c18-9-1-4-11(5-2-9)25-16(12-6-3-10(19)7-13(12)20)24-14-15(21)22-8-23-17(14)25;1-2-10-8(11)7-4-3-5-9-6-7;1-2-4-3-1/h1-8H,(H2,21,22,23);3-6H,2H2,1H3,(H,10,11);1-4H2
InChIKeySOGSWQAIVBAHKY-UHFFFAOYSA-N
MW596.95 g/mol
LogP7.42
Rot. Bonds4

About 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-amine;cyclobutane;N-ethylpyridine-3-carboxamide

9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-amine;cyclobutane;N-ethylpyridine-3-carboxamide (PubChem CID 154648331) has the molecular formula C29H28Cl3N7O and a molecular weight of 596.95 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-amine;cyclobutane;N-ethylpyridine-3-carboxamide.

Molecular Properties

Compound Name9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-amine;cyclobutane;N-ethylpyridine-3-carboxamide
PubChem CID154648331
Molecular FormulaC29H28Cl3N7O
Molecular Weight596.95 g/mol
Exact Mass595.14
IUPAC Name9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-amine;cyclobutane;N-ethylpyridine-3-carboxamide
SMILESC1CCC1.CCNC(=O)c1cccnc1.Nc1ncnc2c1nc(-c1ccc(Cl)cc1Cl)n2-c1ccc(Cl)cc1
InChIInChI=1S/C17H10Cl3N5.C8H10N2O.C4H8/c18-9-1-4-11(5-2-9)25-16(12-6-3-10(19)7-13(12)20)24-14-15(21)22-8-23-17(14)25;1-2-10-8(11)7-4-3-5-9-6-7;1-2-4-3-1/h1-8H,(H2,21,22,23);3-6H,2H2,1H3,(H,10,11);1-4H2
InChIKeySOGSWQAIVBAHKY-UHFFFAOYSA-N
XLogP7.42
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.95
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]cyclohexyl]pyridine-3-carboxamide;ethane
CID 154648338
2-[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]-N-ethylpropan-2-amine
CID 69403255
1-[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]-4-(propan-2-ylamino)piperidine-4-carboxamide
CID 58721773
(3S)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]-N-ethylpiperidine-1-carboxamide
CID 71459198
N-[[4-[2-(2-amino-3-pyridinyl)-6-methylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]pyridine-3-carboxamide
CID 58345275
9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)purin-6-amine
CID 154648300
[4-[C-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-(methylideneamino)imidazol-4-yl]-N-methylcarbonimidoyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 155004431
N-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-methylimidazol-4-yl]benzamide
CID 11583370
N-[(Z)-1-(2,4-dichlorophenyl)propylideneamino]pyridine-3-carboxamide
CID 6073439
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]benzamide
CID 71455551
N-(6-aminopurin-9-yl)pyridine-3-carboxamide
CID 57322773
N-[2-(2,4-dichlorophenyl)ethyl]pyridine-3-carboxamide
CID 17472910

Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-amine;cyclobutane;N-ethylpyridine-3-carboxamide?
The IUPAC name of 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-amine;cyclobutane;N-ethylpyridine-3-carboxamide (CID 154648331) is 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-amine;cyclobutane;N-ethylpyridine-3-carboxamide.
What is the SMILES notation for 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-amine;cyclobutane;N-ethylpyridine-3-carboxamide?
The canonical SMILES for 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-amine;cyclobutane;N-ethylpyridine-3-carboxamide is C1CCC1.CCNC(=O)c1cccnc1.Nc1ncnc2c1nc(-c1ccc(Cl)cc1Cl)n2-c1ccc(Cl)cc1.
What is the InChIKey of 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-amine;cyclobutane;N-ethylpyridine-3-carboxamide?
The InChIKey is SOGSWQAIVBAHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl3N5.C8H10N2O.C4H8/c18-9-1-4-11(5-2-9)25-16(12-6-3-10(19)7-13(12)20)24-14-15(21)22-8-23-17(14)25;1-2-10-8(11)7-4-3-5-9-6-7;1-2-4-3-1/h1-8H,(H2,21,22,23);3-6H,2H2,1H3,(H,10,11);1-4H2.
What are the key properties of 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-amine;cyclobutane;N-ethylpyridine-3-carboxamide?
9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-amine;cyclobutane;N-ethylpyridine-3-carboxamide has a molecular weight of 596.95 g/mol, XLogP of 7.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-amine;cyclobutane;N-ethylpyridine-3-carboxamide is sourced from PubChem (CID 154648331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).