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

C29H31Cl2N7O — CID 155533330

IUPACN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-piperidin-1-ylacetamide
SMILESO=C(CN1CCCCC1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H31Cl2N7O/c30-20-8-10-22(11-9-20)38-27(23-6-2-3-7-24(23)31)35-26-28(32-19-33-29(26)38)37-16-12-21(13-17-37)34-25(39)18-36-14-4-1-5-15-36/h2-3,6-11,19,21H,1,4-5,12-18H2,(H,34,39)
InChIKeyOMPJFXDWLWRAJM-UHFFFAOYSA-N
MW564.52 g/mol
LogP5.36
Rot. Bonds6

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

N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-piperidin-1-ylacetamide (PubChem CID 155533330) has the molecular formula C29H31Cl2N7O and a molecular weight of 564.52 g/mol. Its IUPAC name is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-piperidin-1-ylacetamide.

Molecular Properties

Compound NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-piperidin-1-ylacetamide
PubChem CID155533330
Molecular FormulaC29H31Cl2N7O
Molecular Weight564.52 g/mol
Exact Mass563.20
IUPAC NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-piperidin-1-ylacetamide
SMILESO=C(CN1CCCCC1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H31Cl2N7O/c30-20-8-10-22(11-9-20)38-27(23-6-2-3-7-24(23)31)35-26-28(32-19-33-29(26)38)37-16-12-21(13-17-37)34-25(39)18-36-14-4-1-5-15-36/h2-3,6-11,19,21H,1,4-5,12-18H2,(H,34,39)
InChIKeyOMPJFXDWLWRAJM-UHFFFAOYSA-N
XLogP5.36
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.52
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-piperidin-1-ylacetamide?
The IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-piperidin-1-ylacetamide (CID 155533330) is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-piperidin-1-ylacetamide.
What is the SMILES notation for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-piperidin-1-ylacetamide?
The canonical SMILES for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-piperidin-1-ylacetamide is O=C(CN1CCCCC1)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-piperidin-1-ylacetamide?
The InChIKey is OMPJFXDWLWRAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N7O/c30-20-8-10-22(11-9-20)38-27(23-6-2-3-7-24(23)31)35-26-28(32-19-33-29(26)38)37-16-12-21(13-17-37)34-25(39)18-36-14-4-1-5-15-36/h2-3,6-11,19,21H,1,4-5,12-18H2,(H,34,39).
What are the key properties of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-piperidin-1-ylacetamide?
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2-piperidin-1-ylacetamide has a molecular weight of 564.52 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-piperidin-1-ylacetamide is sourced from PubChem (CID 155533330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).