2-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decan-4-one

C27H27Cl2N7O — CID 91082261

IUPAC2-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCC(C)N1C(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)NC(=O)C12CCNCC2
InChIInChI=1S/C27H27Cl2N7O/c1-16(2)36-25(34-26(37)27(36)11-13-30-14-12-27)21-22-24(32-15-31-21)35(18-9-7-17(28)8-10-18)23(33-22)19-5-3-4-6-20(19)29/h3-10,15-16,25,30H,11-14H2,1-2H3,(H,34,37)
InChIKeyZHCULCAXNAYMLF-UHFFFAOYSA-N
MW536.47 g/mol
LogP4.75
Rot. Bonds4

About 2-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decan-4-one

2-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 91082261) has the molecular formula C27H27Cl2N7O and a molecular weight of 536.47 g/mol. Its IUPAC name is 2-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name2-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID91082261
Molecular FormulaC27H27Cl2N7O
Molecular Weight536.47 g/mol
Exact Mass535.17
IUPAC Name2-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCC(C)N1C(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)NC(=O)C12CCNCC2
InChIInChI=1S/C27H27Cl2N7O/c1-16(2)36-25(34-26(37)27(36)11-13-30-14-12-27)21-22-24(32-15-31-21)35(18-9-7-17(28)8-10-18)23(33-22)19-5-3-4-6-20(19)29/h3-10,15-16,25,30H,11-14H2,1-2H3,(H,34,37)
InChIKeyZHCULCAXNAYMLF-UHFFFAOYSA-N
XLogP4.75
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.47
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]ethylamino]piperidine-4-carboxamide
CID 174499859
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidine-4-carboxamide
CID 143942385
1-[4-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]piperidin-1-yl]ethanone
CID 71714625
(3S)-3-[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]-N-ethylpiperidine-1-carboxamide
CID 71459198
N-[[4-[[[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]amino]methyl]cyclohexyl]methyl]methanesulfonamide
CID 71714623
1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-phenylpiperidin-4-yl]-3-propan-2-ylurea
CID 71460979
methyl 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(methylamino)piperidine-4-carboxylate
CID 58721700
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]-N-[(4-fluorophenyl)methyl]-N-methylpiperidin-4-amine
CID 135164615
8-(2-chlorophenyl)-9-(4-chlorophenyl)-N-[[4-(2-methylsulfonylethyl)cyclohexyl]methyl]purin-6-amine
CID 159341706
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-propylpiperidine-4-carboxamide;hydrochloride
CID 123899657
6-(4-butylsulfonylpiperazin-1-yl)-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine
CID 135156241

Frequently Asked Questions

What is the IUPAC name of 2-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 2-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decan-4-one (CID 91082261) is 2-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 2-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 2-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decan-4-one is CC(C)N1C(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)NC(=O)C12CCNCC2.
What is the InChIKey of 2-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is ZHCULCAXNAYMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N7O/c1-16(2)36-25(34-26(37)27(36)11-13-30-14-12-27)21-22-24(32-15-31-21)35(18-9-7-17(28)8-10-18)23(33-22)19-5-3-4-6-20(19)29/h3-10,15-16,25,30H,11-14H2,1-2H3,(H,34,37).
What are the key properties of 2-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decan-4-one?
2-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 536.47 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-1-propan-2-yl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 91082261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).