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

C28H23Cl2N7O — CID 155552202

IUPACN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pyridine-2-carboxamide
SMILESO=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccccn1
InChIInChI=1S/C28H23Cl2N7O/c29-18-8-10-20(11-9-18)37-25(21-5-1-2-6-22(21)30)35-24-26(32-17-33-27(24)37)36-15-12-19(13-16-36)34-28(38)23-7-3-4-14-31-23/h1-11,14,17,19H,12-13,15-16H2,(H,34,38)
InChIKeyVMSANWDMQOADSG-UHFFFAOYSA-N
MW544.45 g/mol
LogP5.58
Rot. Bonds5

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

N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pyridine-2-carboxamide (PubChem CID 155552202) has the molecular formula C28H23Cl2N7O and a molecular weight of 544.45 g/mol. Its IUPAC name is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pyridine-2-carboxamide
PubChem CID155552202
Molecular FormulaC28H23Cl2N7O
Molecular Weight544.45 g/mol
Exact Mass543.13
IUPAC NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pyridine-2-carboxamide
SMILESO=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccccn1
InChIInChI=1S/C28H23Cl2N7O/c29-18-8-10-20(11-9-18)37-25(21-5-1-2-6-22(21)30)35-24-26(32-17-33-27(24)37)36-15-12-19(13-16-36)34-28(38)23-7-3-4-14-31-23/h1-11,14,17,19H,12-13,15-16H2,(H,34,38)
InChIKeyVMSANWDMQOADSG-UHFFFAOYSA-N
XLogP5.58
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.45
LogP ≤ 55.58
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]pyridine-2-carboxamide?
The IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pyridine-2-carboxamide (CID 155552202) is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pyridine-2-carboxamide is O=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccccn1.
What is the InChIKey of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pyridine-2-carboxamide?
The InChIKey is VMSANWDMQOADSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2N7O/c29-18-8-10-20(11-9-18)37-25(21-5-1-2-6-22(21)30)35-24-26(32-17-33-27(24)37)36-15-12-19(13-16-36)34-28(38)23-7-3-4-14-31-23/h1-11,14,17,19H,12-13,15-16H2,(H,34,38).
What are the key properties of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pyridine-2-carboxamide?
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]pyridine-2-carboxamide has a molecular weight of 544.45 g/mol, XLogP of 5.58, 5 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]pyridine-2-carboxamide is sourced from PubChem (CID 155552202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).