N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzamide

C29H22Cl2F2N6O — CID 155547150

IUPACN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzamide
SMILESO=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C29H22Cl2F2N6O/c30-18-6-8-20(9-7-18)39-26(21-3-1-2-4-22(21)31)37-25-27(34-16-35-28(25)39)38-13-11-19(12-14-38)36-29(40)17-5-10-23(32)24(33)15-17/h1-10,15-16,19H,11-14H2,(H,36,40)
InChIKeyMDLSKGZADRBFFJ-UHFFFAOYSA-N
MW579.44 g/mol
LogP6.47
Rot. Bonds5

About N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzamide

N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzamide (PubChem CID 155547150) has the molecular formula C29H22Cl2F2N6O and a molecular weight of 579.44 g/mol. Its IUPAC name is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzamide
PubChem CID155547150
Molecular FormulaC29H22Cl2F2N6O
Molecular Weight579.44 g/mol
Exact Mass578.12
IUPAC NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzamide
SMILESO=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C29H22Cl2F2N6O/c30-18-6-8-20(9-7-18)39-26(21-3-1-2-4-22(21)31)37-25-27(34-16-35-28(25)39)38-13-11-19(12-14-38)36-29(40)17-5-10-23(32)24(33)15-17/h1-10,15-16,19H,11-14H2,(H,36,40)
InChIKeyMDLSKGZADRBFFJ-UHFFFAOYSA-N
XLogP6.47
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.44
LogP ≤ 56.47
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]-3,4-difluorobenzamide?
The IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzamide (CID 155547150) is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzamide?
The canonical SMILES for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzamide is O=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzamide?
The InChIKey is MDLSKGZADRBFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2F2N6O/c30-18-6-8-20(9-7-18)39-26(21-3-1-2-4-22(21)31)37-25-27(34-16-35-28(25)39)38-13-11-19(12-14-38)36-29(40)17-5-10-23(32)24(33)15-17/h1-10,15-16,19H,11-14H2,(H,36,40).
What are the key properties of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzamide?
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3,4-difluorobenzamide has a molecular weight of 579.44 g/mol, XLogP of 6.47, 5 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]-3,4-difluorobenzamide is sourced from PubChem (CID 155547150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).