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

C29H23ClF4N8O — CID 135156483

IUPAC1-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)urea
SMILESO=C(Nc1ccccc1F)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C29H23ClF4N8O/c30-20-6-2-1-5-19(20)25-40-24-26(36-16-37-27(24)42(25)18-9-10-23(35-15-18)29(32,33)34)41-13-11-17(12-14-41)38-28(43)39-22-8-4-3-7-21(22)31/h1-10,15-17H,11-14H2,(H2,38,39,43)
InChIKeyPLVJCFDASSOSNY-UHFFFAOYSA-N
MW611.00 g/mol
LogP6.48
Rot. Bonds5

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

1-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)urea (PubChem CID 135156483) has the molecular formula C29H23ClF4N8O and a molecular weight of 611.00 g/mol. Its IUPAC name is 1-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)urea
PubChem CID135156483
Molecular FormulaC29H23ClF4N8O
Molecular Weight611.00 g/mol
Exact Mass610.16
IUPAC Name1-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)urea
SMILESO=C(Nc1ccccc1F)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C29H23ClF4N8O/c30-20-6-2-1-5-19(20)25-40-24-26(36-16-37-27(24)42(25)18-9-10-23(35-15-18)29(32,33)34)41-13-11-17(12-14-41)38-28(43)39-22-8-4-3-7-21(22)31/h1-10,15-17H,11-14H2,(H2,38,39,43)
InChIKeyPLVJCFDASSOSNY-UHFFFAOYSA-N
XLogP6.48
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.00
LogP ≤ 56.48
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-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)urea?
The IUPAC name of 1-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)urea (CID 135156483) is 1-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)urea is O=C(Nc1ccccc1F)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(C(F)(F)F)nc2)CC1.
What is the InChIKey of 1-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)urea?
The InChIKey is PLVJCFDASSOSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF4N8O/c30-20-6-2-1-5-19(20)25-40-24-26(36-16-37-27(24)42(25)18-9-10-23(35-15-18)29(32,33)34)41-13-11-17(12-14-41)38-28(43)39-22-8-4-3-7-21(22)31/h1-10,15-17H,11-14H2,(H2,38,39,43).
What are the key properties of 1-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)urea?
1-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)urea has a molecular weight of 611.00 g/mol, XLogP of 6.48, 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-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)urea is sourced from PubChem (CID 135156483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).