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

C30H32ClF3N8O — CID 135156479

IUPAC1-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea
SMILESO=C(NCC1CCCCC1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C30H32ClF3N8O/c31-23-9-5-4-8-22(23)26-40-25-27(37-18-38-28(25)42(26)21-10-11-24(35-17-21)30(32,33)34)41-14-12-20(13-15-41)39-29(43)36-16-19-6-2-1-3-7-19/h4-5,8-11,17-20H,1-3,6-7,12-16H2,(H2,36,39,43)
InChIKeyBWCZQGOPHMIKDL-UHFFFAOYSA-N
MW613.09 g/mol
LogP6.40
Rot. Bonds6

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

1-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea (PubChem CID 135156479) has the molecular formula C30H32ClF3N8O and a molecular weight of 613.09 g/mol. Its IUPAC name is 1-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea.

Molecular Properties

Compound Name1-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea
PubChem CID135156479
Molecular FormulaC30H32ClF3N8O
Molecular Weight613.09 g/mol
Exact Mass612.23
IUPAC Name1-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea
SMILESO=C(NCC1CCCCC1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(C(F)(F)F)nc2)CC1
InChIInChI=1S/C30H32ClF3N8O/c31-23-9-5-4-8-22(23)26-40-25-27(37-18-38-28(25)42(26)21-10-11-24(35-17-21)30(32,33)34)41-14-12-20(13-15-41)39-29(43)36-16-19-6-2-1-3-7-19/h4-5,8-11,17-20H,1-3,6-7,12-16H2,(H2,36,39,43)
InChIKeyBWCZQGOPHMIKDL-UHFFFAOYSA-N
XLogP6.40
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.09
LogP ≤ 56.40
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-(cyclohexylmethyl)urea?
The IUPAC name of 1-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea (CID 135156479) is 1-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea.
What is the SMILES notation for 1-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea?
The canonical SMILES for 1-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea is O=C(NCC1CCCCC1)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-(cyclohexylmethyl)urea?
The InChIKey is BWCZQGOPHMIKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClF3N8O/c31-23-9-5-4-8-22(23)26-40-25-27(37-18-38-28(25)42(26)21-10-11-24(35-17-21)30(32,33)34)41-14-12-20(13-15-41)39-29(43)36-16-19-6-2-1-3-7-19/h4-5,8-11,17-20H,1-3,6-7,12-16H2,(H2,36,39,43).
What are the key properties of 1-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea?
1-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea has a molecular weight of 613.09 g/mol, XLogP of 6.40, 6 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-(cyclohexylmethyl)urea is sourced from PubChem (CID 135156479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).