1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(4,4-difluoro-1-methylcyclohexyl)urea

C30H31Cl2F2N7O — CID 146257099

IUPAC1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(4,4-difluoro-1-methylcyclohexyl)urea
SMILESCC1(NC(=O)NC2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)CCC(F)(F)CC1
InChIInChI=1S/C30H31Cl2F2N7O/c1-29(12-14-30(33,34)15-13-29)39-28(42)37-20-10-16-40(17-11-20)26-24-27(36-18-35-26)41(21-8-6-19(31)7-9-21)25(38-24)22-4-2-3-5-23(22)32/h2-9,18,20H,10-17H2,1H3,(H2,37,39,42)
InChIKeyNROATQKIGBLHOF-UHFFFAOYSA-N
MW614.53 g/mol
LogP7.03
Rot. Bonds5

About 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(4,4-difluoro-1-methylcyclohexyl)urea

1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(4,4-difluoro-1-methylcyclohexyl)urea (PubChem CID 146257099) has the molecular formula C30H31Cl2F2N7O and a molecular weight of 614.53 g/mol. Its IUPAC name is 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(4,4-difluoro-1-methylcyclohexyl)urea.

Molecular Properties

Compound Name1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(4,4-difluoro-1-methylcyclohexyl)urea
PubChem CID146257099
Molecular FormulaC30H31Cl2F2N7O
Molecular Weight614.53 g/mol
Exact Mass613.19
IUPAC Name1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(4,4-difluoro-1-methylcyclohexyl)urea
SMILESCC1(NC(=O)NC2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)CCC(F)(F)CC1
InChIInChI=1S/C30H31Cl2F2N7O/c1-29(12-14-30(33,34)15-13-29)39-28(42)37-20-10-16-40(17-11-20)26-24-27(36-18-35-26)41(21-8-6-19(31)7-9-21)25(38-24)22-4-2-3-5-23(22)32/h2-9,18,20H,10-17H2,1H3,(H2,37,39,42)
InChIKeyNROATQKIGBLHOF-UHFFFAOYSA-N
XLogP7.03
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.53
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(4,4-difluoro-1-methylcyclohexyl)urea?
The IUPAC name of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(4,4-difluoro-1-methylcyclohexyl)urea (CID 146257099) is 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(4,4-difluoro-1-methylcyclohexyl)urea.
What is the SMILES notation for 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(4,4-difluoro-1-methylcyclohexyl)urea?
The canonical SMILES for 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(4,4-difluoro-1-methylcyclohexyl)urea is CC1(NC(=O)NC2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)CCC(F)(F)CC1.
What is the InChIKey of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(4,4-difluoro-1-methylcyclohexyl)urea?
The InChIKey is NROATQKIGBLHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2F2N7O/c1-29(12-14-30(33,34)15-13-29)39-28(42)37-20-10-16-40(17-11-20)26-24-27(36-18-35-26)41(21-8-6-19(31)7-9-21)25(38-24)22-4-2-3-5-23(22)32/h2-9,18,20H,10-17H2,1H3,(H2,37,39,42).
What are the key properties of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(4,4-difluoro-1-methylcyclohexyl)urea?
1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(4,4-difluoro-1-methylcyclohexyl)urea has a molecular weight of 614.53 g/mol, XLogP of 7.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(4,4-difluoro-1-methylcyclohexyl)urea is sourced from PubChem (CID 146257099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).