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

C29H30Cl2N6O — CID 72713407

IUPACN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-cyclopentylacetamide
SMILESO=C(CC1CCCC1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H30Cl2N6O/c30-20-9-11-22(12-10-20)37-27(23-7-3-4-8-24(23)31)35-26-28(32-18-33-29(26)37)36-15-13-21(14-16-36)34-25(38)17-19-5-1-2-6-19/h3-4,7-12,18-19,21H,1-2,5-6,13-17H2,(H,34,38)
InChIKeyPMZWQSPQAKZQEH-UHFFFAOYSA-N
MW549.51 g/mol
LogP6.45
Rot. Bonds6

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

N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-cyclopentylacetamide (PubChem CID 72713407) has the molecular formula C29H30Cl2N6O and a molecular weight of 549.51 g/mol. Its IUPAC name is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-cyclopentylacetamide.

Molecular Properties

Compound NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-cyclopentylacetamide
PubChem CID72713407
Molecular FormulaC29H30Cl2N6O
Molecular Weight549.51 g/mol
Exact Mass548.19
IUPAC NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-cyclopentylacetamide
SMILESO=C(CC1CCCC1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H30Cl2N6O/c30-20-9-11-22(12-10-20)37-27(23-7-3-4-8-24(23)31)35-26-28(32-18-33-29(26)37)36-15-13-21(14-16-36)34-25(38)17-19-5-1-2-6-19/h3-4,7-12,18-19,21H,1-2,5-6,13-17H2,(H,34,38)
InChIKeyPMZWQSPQAKZQEH-UHFFFAOYSA-N
XLogP6.45
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.51
LogP ≤ 56.45
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-cyclopentylacetamide?
The IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-cyclopentylacetamide (CID 72713407) is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-cyclopentylacetamide.
What is the SMILES notation for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-cyclopentylacetamide?
The canonical SMILES for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-cyclopentylacetamide is O=C(CC1CCCC1)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-cyclopentylacetamide?
The InChIKey is PMZWQSPQAKZQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N6O/c30-20-9-11-22(12-10-20)37-27(23-7-3-4-8-24(23)31)35-26-28(32-18-33-29(26)37)36-15-13-21(14-16-36)34-25(38)17-19-5-1-2-6-19/h3-4,7-12,18-19,21H,1-2,5-6,13-17H2,(H,34,38).
What are the key properties of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-cyclopentylacetamide?
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-cyclopentylacetamide has a molecular weight of 549.51 g/mol, XLogP of 6.45, 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-cyclopentylacetamide is sourced from PubChem (CID 72713407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).