1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]urea

C30H26Cl2F2N8O2 — CID 155514667

IUPAC1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]urea
SMILESCC1(NC(=O)Nc2ccc(OC(F)F)nc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H26Cl2F2N8O2/c1-30(40-29(43)38-19-8-11-23(35-16-19)44-28(33)34)12-14-41(15-13-30)26-24-27(37-17-36-26)42(20-9-6-18(31)7-10-20)25(39-24)21-4-2-3-5-22(21)32/h2-11,16-17,28H,12-15H2,1H3,(H2,38,40,43)
InChIKeyHCGRGZGOYPDRKW-UHFFFAOYSA-N
MW639.49 g/mol
LogP6.97
Rot. Bonds7

About 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]urea

1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]urea (PubChem CID 155514667) has the molecular formula C30H26Cl2F2N8O2 and a molecular weight of 639.49 g/mol. Its IUPAC name is 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]urea
PubChem CID155514667
Molecular FormulaC30H26Cl2F2N8O2
Molecular Weight639.49 g/mol
Exact Mass638.15
IUPAC Name1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]urea
SMILESCC1(NC(=O)Nc2ccc(OC(F)F)nc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H26Cl2F2N8O2/c1-30(40-29(43)38-19-8-11-23(35-16-19)44-28(33)34)12-14-41(15-13-30)26-24-27(37-17-36-26)42(20-9-6-18(31)7-10-20)25(39-24)21-4-2-3-5-22(21)32/h2-11,16-17,28H,12-15H2,1H3,(H2,38,40,43)
InChIKeyHCGRGZGOYPDRKW-UHFFFAOYSA-N
XLogP6.97
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.49
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]urea?
The IUPAC name of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]urea (CID 155514667) is 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]urea.
What is the SMILES notation for 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]urea?
The canonical SMILES for 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]urea is CC1(NC(=O)Nc2ccc(OC(F)F)nc2)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]urea?
The InChIKey is HCGRGZGOYPDRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2F2N8O2/c1-30(40-29(43)38-19-8-11-23(35-16-19)44-28(33)34)12-14-41(15-13-30)26-24-27(37-17-36-26)42(20-9-6-18(31)7-10-20)25(39-24)21-4-2-3-5-22(21)32/h2-11,16-17,28H,12-15H2,1H3,(H2,38,40,43).
What are the key properties of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]urea?
1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]urea has a molecular weight of 639.49 g/mol, XLogP of 6.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-[6-(difluoromethoxy)-3-pyridinyl]urea is sourced from PubChem (CID 155514667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).