1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-methylsulfanylpurin-6-yl]-4-methylpiperidine-4-carboxamide

C25H24Cl2N6OS — CID 171532486

IUPAC1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-methylsulfanylpurin-6-yl]-4-methylpiperidine-4-carboxamide
SMILESCSc1nc(N2CCC(C)(C(N)=O)CC2)c2nc(-c3ccccc3Cl)n(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C25H24Cl2N6OS/c1-25(23(28)34)11-13-32(14-12-25)21-19-22(31-24(30-21)35-2)33(16-9-7-15(26)8-10-16)20(29-19)17-5-3-4-6-18(17)27/h3-10H,11-14H2,1-2H3,(H2,28,34)
InChIKeyPFOXUUCCYVEQQA-UHFFFAOYSA-N
MW527.48 g/mol
LogP5.60
Rot. Bonds5

About 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-methylsulfanylpurin-6-yl]-4-methylpiperidine-4-carboxamide

1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-methylsulfanylpurin-6-yl]-4-methylpiperidine-4-carboxamide (PubChem CID 171532486) has the molecular formula C25H24Cl2N6OS and a molecular weight of 527.48 g/mol. Its IUPAC name is 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-methylsulfanylpurin-6-yl]-4-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-methylsulfanylpurin-6-yl]-4-methylpiperidine-4-carboxamide
PubChem CID171532486
Molecular FormulaC25H24Cl2N6OS
Molecular Weight527.48 g/mol
Exact Mass526.11
IUPAC Name1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-methylsulfanylpurin-6-yl]-4-methylpiperidine-4-carboxamide
SMILESCSc1nc(N2CCC(C)(C(N)=O)CC2)c2nc(-c3ccccc3Cl)n(-c3ccc(Cl)cc3)c2n1
InChIInChI=1S/C25H24Cl2N6OS/c1-25(23(28)34)11-13-32(14-12-25)21-19-22(31-24(30-21)35-2)33(16-9-7-15(26)8-10-16)20(29-19)17-5-3-4-6-18(17)27/h3-10H,11-14H2,1-2H3,(H2,28,34)
InChIKeyPFOXUUCCYVEQQA-UHFFFAOYSA-N
XLogP5.60
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.48
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidine-4-carboxamide
CID 143942385
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-thiomorpholin-4-ylpurin-6-yl]-4-methylpiperidine-4-carboxamide
CID 171532541
1-[2-(2-aminoethoxy)-8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidine-4-carboxamide
CID 171532480
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-(3-hydroxypropoxy)purin-6-yl]-4-methylpiperidine-4-carboxamide
CID 171532487
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide
CID 58154389
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide;hydrochloride
CID 123899657
methyl 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(methylamino)piperidine-4-carboxylate
CID 58721700
2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-methylpurin-6-yl]-4-(ethylamino)piperidine-4-carbonyl]amino]acetic acid
CID 46174387
1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]pentan-2-one
CID 159113090
1-[9-(4-chlorophenyl)-8-(4-cyanophenyl)-2-(2-hydroxy-2-methylpropoxy)purin-6-yl]-4-methylpiperidine-4-carboxamide
CID 171532447
1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]-3-propan-2-ylurea
CID 71460979
(4-nitrophenyl) N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]carbamate
CID 135156441

Frequently Asked Questions

What is the IUPAC name of 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-methylsulfanylpurin-6-yl]-4-methylpiperidine-4-carboxamide?
The IUPAC name of 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-methylsulfanylpurin-6-yl]-4-methylpiperidine-4-carboxamide (CID 171532486) is 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-methylsulfanylpurin-6-yl]-4-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-methylsulfanylpurin-6-yl]-4-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-methylsulfanylpurin-6-yl]-4-methylpiperidine-4-carboxamide is CSc1nc(N2CCC(C)(C(N)=O)CC2)c2nc(-c3ccccc3Cl)n(-c3ccc(Cl)cc3)c2n1.
What is the InChIKey of 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-methylsulfanylpurin-6-yl]-4-methylpiperidine-4-carboxamide?
The InChIKey is PFOXUUCCYVEQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N6OS/c1-25(23(28)34)11-13-32(14-12-25)21-19-22(31-24(30-21)35-2)33(16-9-7-15(26)8-10-16)20(29-19)17-5-3-4-6-18(17)27/h3-10H,11-14H2,1-2H3,(H2,28,34).
What are the key properties of 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-methylsulfanylpurin-6-yl]-4-methylpiperidine-4-carboxamide?
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-methylsulfanylpurin-6-yl]-4-methylpiperidine-4-carboxamide has a molecular weight of 527.48 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-methylsulfanylpurin-6-yl]-4-methylpiperidine-4-carboxamide is sourced from PubChem (CID 171532486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).