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

C30H25Cl2F2N7O — CID 155523370

IUPAC1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-(2,4-difluorophenyl)urea
SMILESCC1(NC(=O)Nc2ccc(F)cc2F)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H25Cl2F2N7O/c1-30(39-29(42)37-24-11-8-19(33)16-23(24)34)12-14-40(15-13-30)27-25-28(36-17-35-27)41(20-9-6-18(31)7-10-20)26(38-25)21-4-2-3-5-22(21)32/h2-11,16-17H,12-15H2,1H3,(H2,37,39,42)
InChIKeySESZOGCFUSUHFB-UHFFFAOYSA-N
MW608.48 g/mol
LogP7.25
Rot. Bonds5

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

1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-(2,4-difluorophenyl)urea (PubChem CID 155523370) has the molecular formula C30H25Cl2F2N7O and a molecular weight of 608.48 g/mol. Its IUPAC name is 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-(2,4-difluorophenyl)urea
PubChem CID155523370
Molecular FormulaC30H25Cl2F2N7O
Molecular Weight608.48 g/mol
Exact Mass607.15
IUPAC Name1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-(2,4-difluorophenyl)urea
SMILESCC1(NC(=O)Nc2ccc(F)cc2F)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H25Cl2F2N7O/c1-30(39-29(42)37-24-11-8-19(33)16-23(24)34)12-14-40(15-13-30)27-25-28(36-17-35-27)41(20-9-6-18(31)7-10-20)26(38-25)21-4-2-3-5-22(21)32/h2-11,16-17H,12-15H2,1H3,(H2,37,39,42)
InChIKeySESZOGCFUSUHFB-UHFFFAOYSA-N
XLogP7.25
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.48
LogP ≤ 57.25
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]-4-methylpiperidin-4-yl]-3-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-(2,4-difluorophenyl)urea (CID 155523370) is 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-(2,4-difluorophenyl)urea is CC1(NC(=O)Nc2ccc(F)cc2F)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-(2,4-difluorophenyl)urea?
The InChIKey is SESZOGCFUSUHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2F2N7O/c1-30(39-29(42)37-24-11-8-19(33)16-23(24)34)12-14-40(15-13-30)27-25-28(36-17-35-27)41(20-9-6-18(31)7-10-20)26(38-25)21-4-2-3-5-22(21)32/h2-11,16-17H,12-15H2,1H3,(H2,37,39,42).
What are the key properties of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-(2,4-difluorophenyl)urea?
1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidin-4-yl]-3-(2,4-difluorophenyl)urea has a molecular weight of 608.48 g/mol, XLogP of 7.25, 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]-4-methylpiperidin-4-yl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 155523370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).