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

C29H23Cl2F2N7O — CID 135156216

IUPAC1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(2,4-difluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1F)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H23Cl2F2N7O/c30-17-5-8-20(9-6-17)40-26(21-3-1-2-4-22(21)31)38-25-27(34-16-35-28(25)40)39-13-11-19(12-14-39)36-29(41)37-24-10-7-18(32)15-23(24)33/h1-10,15-16,19H,11-14H2,(H2,36,37,41)
InChIKeyYRDRYSAUCHQOET-UHFFFAOYSA-N
MW594.45 g/mol
LogP6.86
Rot. Bonds5

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

1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(2,4-difluorophenyl)urea (PubChem CID 135156216) has the molecular formula C29H23Cl2F2N7O and a molecular weight of 594.45 g/mol. Its IUPAC name is 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(2,4-difluorophenyl)urea
PubChem CID135156216
Molecular FormulaC29H23Cl2F2N7O
Molecular Weight594.45 g/mol
Exact Mass593.13
IUPAC Name1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(2,4-difluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1F)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H23Cl2F2N7O/c30-17-5-8-20(9-6-17)40-26(21-3-1-2-4-22(21)31)38-25-27(34-16-35-28(25)40)39-13-11-19(12-14-39)36-29(41)37-24-10-7-18(32)15-23(24)33/h1-10,15-16,19H,11-14H2,(H2,36,37,41)
InChIKeyYRDRYSAUCHQOET-UHFFFAOYSA-N
XLogP6.86
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.45
LogP ≤ 56.86
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-(2,4-difluorophenyl)urea?
The IUPAC name of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(2,4-difluorophenyl)urea (CID 135156216) is 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(2,4-difluorophenyl)urea.
What is the SMILES notation for 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(2,4-difluorophenyl)urea?
The canonical SMILES for 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(2,4-difluorophenyl)urea is O=C(Nc1ccc(F)cc1F)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(2,4-difluorophenyl)urea?
The InChIKey is YRDRYSAUCHQOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2F2N7O/c30-17-5-8-20(9-6-17)40-26(21-3-1-2-4-22(21)31)38-25-27(34-16-35-28(25)40)39-13-11-19(12-14-39)36-29(41)37-24-10-7-18(32)15-23(24)33/h1-10,15-16,19H,11-14H2,(H2,36,37,41).
What are the key properties of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(2,4-difluorophenyl)urea?
1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-(2,4-difluorophenyl)urea has a molecular weight of 594.45 g/mol, XLogP of 6.86, 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-(2,4-difluorophenyl)urea is sourced from PubChem (CID 135156216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).