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

C29H23Cl2F3N8O — CID 135156322

IUPAC1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)nc1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H23Cl2F3N8O/c30-17-5-8-20(9-6-17)42-25(21-3-1-2-4-22(21)31)40-24-26(36-16-37-27(24)42)41-13-11-18(12-14-41)38-28(43)39-19-7-10-23(35-15-19)29(32,33)34/h1-10,15-16,18H,11-14H2,(H2,38,39,43)
InChIKeyXPKHEHJKHFSWNZ-UHFFFAOYSA-N
MW627.46 g/mol
LogP6.99
Rot. Bonds5

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

1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 135156322) has the molecular formula C29H23Cl2F3N8O and a molecular weight of 627.46 g/mol. Its IUPAC name is 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID135156322
Molecular FormulaC29H23Cl2F3N8O
Molecular Weight627.46 g/mol
Exact Mass626.13
IUPAC Name1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)nc1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H23Cl2F3N8O/c30-17-5-8-20(9-6-17)42-25(21-3-1-2-4-22(21)31)40-24-26(36-16-37-27(24)42)41-13-11-18(12-14-41)38-28(43)39-19-7-10-23(35-15-19)29(32,33)34/h1-10,15-16,18H,11-14H2,(H2,38,39,43)
InChIKeyXPKHEHJKHFSWNZ-UHFFFAOYSA-N
XLogP6.99
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.46
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-[6-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea (CID 135156322) is 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea is O=C(Nc1ccc(C(F)(F)F)nc1)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-[6-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is XPKHEHJKHFSWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2F3N8O/c30-17-5-8-20(9-6-17)42-25(21-3-1-2-4-22(21)31)40-24-26(36-16-37-27(24)42)41-13-11-18(12-14-41)38-28(43)39-19-7-10-23(35-15-19)29(32,33)34/h1-10,15-16,18H,11-14H2,(H2,38,39,43).
What are the key properties of 1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea?
1-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 627.46 g/mol, XLogP of 6.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-[6-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 135156322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).