(3S)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]-N-ethylpiperidine-1-carboxamide

C25H25Cl2N7O — CID 71459198

IUPAC(3S)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]-N-ethylpiperidine-1-carboxamide
SMILESCCNC(=O)N1CCC[C@H](Nc2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)C1
InChIInChI=1S/C25H25Cl2N7O/c1-2-28-25(35)33-13-5-6-17(14-33)31-22-21-24(30-15-29-22)34(18-11-9-16(26)10-12-18)23(32-21)19-7-3-4-8-20(19)27/h3-4,7-12,15,17H,2,5-6,13-14H2,1H3,(H,28,35)(H,29,30,31)/t17-/m0/s1
InChIKeySBZIDVDEJYSWGK-KRWDZBQOSA-N
MW510.43 g/mol
LogP5.40
Rot. Bonds5

About (3S)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]-N-ethylpiperidine-1-carboxamide

(3S)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]-N-ethylpiperidine-1-carboxamide (PubChem CID 71459198) has the molecular formula C25H25Cl2N7O and a molecular weight of 510.43 g/mol. Its IUPAC name is (3S)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]-N-ethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]-N-ethylpiperidine-1-carboxamide
PubChem CID71459198
Molecular FormulaC25H25Cl2N7O
Molecular Weight510.43 g/mol
Exact Mass509.15
IUPAC Name(3S)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]-N-ethylpiperidine-1-carboxamide
SMILESCCNC(=O)N1CCC[C@H](Nc2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)C1
InChIInChI=1S/C25H25Cl2N7O/c1-2-28-25(35)33-13-5-6-17(14-33)31-22-21-24(30-15-29-22)34(18-11-9-16(26)10-12-18)23(32-21)19-7-3-4-8-20(19)27/h3-4,7-12,15,17H,2,5-6,13-14H2,1H3,(H,28,35)(H,29,30,31)/t17-/m0/s1
InChIKeySBZIDVDEJYSWGK-KRWDZBQOSA-N
XLogP5.40
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.43
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone
CID 71714625
8-(2-chlorophenyl)-9-(4-chlorophenyl)-N-cyclohexylpurin-6-amine;bis(8-(2-chlorophenyl)-9-(4-chlorophenyl)-N-[1-[1-[(2-methylpropan-2-yl)oxy]ethenyl]piperidin-3-yl]purin-6-amine);8-(2-chlorophenyl)-9-(4-chlorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)purin-6-amine;1-[4-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone
CID 160529459
4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-cyclopentylpiperazine-1-carboxamide
CID 135156347
N-[[4-[[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]methyl]cyclohexyl]methyl]methanesulfonamide
CID 71714623
8-(2-chlorophenyl)-9-(4-chlorophenyl)-N-[[4-(2-methylsulfonylethyl)cyclohexyl]methyl]purin-6-amine
CID 159341706
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide
CID 72713633
cyclobutyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate
CID 155565779
9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)purin-6-amine
CID 154648300
N-[4-[[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]amino]cyclohexyl]pyridine-3-carboxamide;ethane
CID 154648338
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide
CID 58154389
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzamide
CID 155547150
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidine-4-carboxamide
CID 143942385

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]-N-ethylpiperidine-1-carboxamide?
The IUPAC name of (3S)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]-N-ethylpiperidine-1-carboxamide (CID 71459198) is (3S)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]-N-ethylpiperidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]-N-ethylpiperidine-1-carboxamide?
The canonical SMILES for (3S)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]-N-ethylpiperidine-1-carboxamide is CCNC(=O)N1CCC[C@H](Nc2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)C1.
What is the InChIKey of (3S)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]-N-ethylpiperidine-1-carboxamide?
The InChIKey is SBZIDVDEJYSWGK-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H25Cl2N7O/c1-2-28-25(35)33-13-5-6-17(14-33)31-22-21-24(30-15-29-22)34(18-11-9-16(26)10-12-18)23(32-21)19-7-3-4-8-20(19)27/h3-4,7-12,15,17H,2,5-6,13-14H2,1H3,(H,28,35)(H,29,30,31)/t17-/m0/s1.
What are the key properties of (3S)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]-N-ethylpiperidine-1-carboxamide?
(3S)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]-N-ethylpiperidine-1-carboxamide has a molecular weight of 510.43 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]-N-ethylpiperidine-1-carboxamide is sourced from PubChem (CID 71459198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).