4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[6-(difluoromethoxy)-3-pyridinyl]piperazine-1-carboxamide

C28H22Cl2F2N8O2 — CID 135156278

IUPAC4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[6-(difluoromethoxy)-3-pyridinyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(OC(F)F)nc1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H22Cl2F2N8O2/c29-17-5-8-19(9-6-17)40-24(20-3-1-2-4-21(20)30)37-23-25(34-16-35-26(23)40)38-11-13-39(14-12-38)28(41)36-18-7-10-22(33-15-18)42-27(31)32/h1-10,15-16,27H,11-14H2,(H,36,41)
InChIKeyOOOVILGNZRHNSE-UHFFFAOYSA-N
MW611.44 g/mol
LogP6.14
Rot. Bonds6

About 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[6-(difluoromethoxy)-3-pyridinyl]piperazine-1-carboxamide

4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[6-(difluoromethoxy)-3-pyridinyl]piperazine-1-carboxamide (PubChem CID 135156278) has the molecular formula C28H22Cl2F2N8O2 and a molecular weight of 611.44 g/mol. Its IUPAC name is 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[6-(difluoromethoxy)-3-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[6-(difluoromethoxy)-3-pyridinyl]piperazine-1-carboxamide
PubChem CID135156278
Molecular FormulaC28H22Cl2F2N8O2
Molecular Weight611.44 g/mol
Exact Mass610.12
IUPAC Name4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[6-(difluoromethoxy)-3-pyridinyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccc(OC(F)F)nc1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H22Cl2F2N8O2/c29-17-5-8-19(9-6-17)40-24(20-3-1-2-4-21(20)30)37-23-25(34-16-35-26(23)40)38-11-13-39(14-12-38)28(41)36-18-7-10-22(33-15-18)42-27(31)32/h1-10,15-16,27H,11-14H2,(H,36,41)
InChIKeyOOOVILGNZRHNSE-UHFFFAOYSA-N
XLogP6.14
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.44
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[6-(difluoromethoxy)-3-pyridinyl]piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cambritaxestat
CID 122199235
2-[[4-[[5-Chloro-6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethanolate
CID 70701995
N-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide
CID 155514861
4-[[3-(4-chlorophenoxy)phenyl]methyl]-N-imidazo[1,2-a]pyridin-7-ylpiperazine-1-carboxamide
CID 46234470
phenyl N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]carbamate
CID 72713000
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-c]pyridin-2-yl]propanamide
CID 122445569
N-[(1S)-1-(4-chlorophenyl)ethyl]-3-[3-[[4-(difluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
CID 122445575
1-[1-[8-(2-Chlorophenyl)-9-[6-(difluoromethoxy)pyridin-3-yl]purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea
CID 135156137
8-(2-Chlorophenyl)-9-(4-chlorophenyl)-6-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]purine
CID 135156151
8-(2-Chlorophenyl)-9-(4-chlorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]purine
CID 135156239
8-(2-Chlorophenyl)-9-(4-chlorophenyl)-6-[4-(3-methoxyphenyl)piperazin-1-yl]purine
CID 135156250
1-[1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[6-(difluoromethoxy)pyridin-3-yl]urea
CID 135156251

Frequently Asked Questions

What is the IUPAC name of 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[6-(difluoromethoxy)-3-pyridinyl]piperazine-1-carboxamide?
The IUPAC name of 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[6-(difluoromethoxy)-3-pyridinyl]piperazine-1-carboxamide (CID 135156278) is 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[6-(difluoromethoxy)-3-pyridinyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[6-(difluoromethoxy)-3-pyridinyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[6-(difluoromethoxy)-3-pyridinyl]piperazine-1-carboxamide is O=C(Nc1ccc(OC(F)F)nc1)N1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[6-(difluoromethoxy)-3-pyridinyl]piperazine-1-carboxamide?
The InChIKey is OOOVILGNZRHNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2F2N8O2/c29-17-5-8-19(9-6-17)40-24(20-3-1-2-4-21(20)30)37-23-25(34-16-35-26(23)40)38-11-13-39(14-12-38)28(41)36-18-7-10-22(33-15-18)42-27(31)32/h1-10,15-16,27H,11-14H2,(H,36,41).
What are the key properties of 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[6-(difluoromethoxy)-3-pyridinyl]piperazine-1-carboxamide?
4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[6-(difluoromethoxy)-3-pyridinyl]piperazine-1-carboxamide has a molecular weight of 611.44 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-N-[6-(difluoromethoxy)-3-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 135156278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).