N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-cyclohexylacetamide

C30H32Cl2N6O — CID 72713197

IUPACN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-cyclohexylacetamide
SMILESO=C(CC1CCCCC1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H32Cl2N6O/c31-21-10-12-23(13-11-21)38-28(24-8-4-5-9-25(24)32)36-27-29(33-19-34-30(27)38)37-16-14-22(15-17-37)35-26(39)18-20-6-2-1-3-7-20/h4-5,8-13,19-20,22H,1-3,6-7,14-18H2,(H,35,39)
InChIKeyZGMMGSCAIDATIP-UHFFFAOYSA-N
MW563.53 g/mol
LogP6.84
Rot. Bonds6

About N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-cyclohexylacetamide

N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-cyclohexylacetamide (PubChem CID 72713197) has the molecular formula C30H32Cl2N6O and a molecular weight of 563.53 g/mol. Its IUPAC name is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-cyclohexylacetamide.

Molecular Properties

Compound NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-cyclohexylacetamide
PubChem CID72713197
Molecular FormulaC30H32Cl2N6O
Molecular Weight563.53 g/mol
Exact Mass562.20
IUPAC NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-cyclohexylacetamide
SMILESO=C(CC1CCCCC1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H32Cl2N6O/c31-21-10-12-23(13-11-21)38-28(24-8-4-5-9-25(24)32)36-27-29(33-19-34-30(27)38)37-16-14-22(15-17-37)35-26(39)18-20-6-2-1-3-7-20/h4-5,8-13,19-20,22H,1-3,6-7,14-18H2,(H,35,39)
InChIKeyZGMMGSCAIDATIP-UHFFFAOYSA-N
XLogP6.84
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.53
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-cyclohexylacetamide?
The IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-cyclohexylacetamide (CID 72713197) is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-cyclohexylacetamide.
What is the SMILES notation for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-cyclohexylacetamide?
The canonical SMILES for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-cyclohexylacetamide is O=C(CC1CCCCC1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-cyclohexylacetamide?
The InChIKey is ZGMMGSCAIDATIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2N6O/c31-21-10-12-23(13-11-21)38-28(24-8-4-5-9-25(24)32)36-27-29(33-19-34-30(27)38)37-16-14-22(15-17-37)35-26(39)18-20-6-2-1-3-7-20/h4-5,8-13,19-20,22H,1-3,6-7,14-18H2,(H,35,39).
What are the key properties of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-cyclohexylacetamide?
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-cyclohexylacetamide has a molecular weight of 563.53 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-cyclohexylacetamide is sourced from PubChem (CID 72713197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).