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

C30H33ClF2N8O2 — CID 135156137

IUPAC1-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea
SMILESO=C(NCC1CCCCC1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(OC(F)F)nc2)CC1
InChIInChI=1S/C30H33ClF2N8O2/c31-23-9-5-4-8-22(23)26-39-25-27(36-18-37-28(25)41(26)21-10-11-24(34-17-21)43-29(32)33)40-14-12-20(13-15-40)38-30(42)35-16-19-6-2-1-3-7-19/h4-5,8-11,17-20,29H,1-3,6-7,12-16H2,(H2,35,38,42)
InChIKeyHZSPLTKJNJRLNZ-UHFFFAOYSA-N
MW611.10 g/mol
LogP5.98
Rot. Bonds8

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

1-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea (PubChem CID 135156137) has the molecular formula C30H33ClF2N8O2 and a molecular weight of 611.10 g/mol. Its IUPAC name is 1-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea.

Molecular Properties

Compound Name1-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea
PubChem CID135156137
Molecular FormulaC30H33ClF2N8O2
Molecular Weight611.10 g/mol
Exact Mass610.24
IUPAC Name1-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea
SMILESO=C(NCC1CCCCC1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(OC(F)F)nc2)CC1
InChIInChI=1S/C30H33ClF2N8O2/c31-23-9-5-4-8-22(23)26-39-25-27(36-18-37-28(25)41(26)21-10-11-24(34-17-21)43-29(32)33)40-14-12-20(13-15-40)38-30(42)35-16-19-6-2-1-3-7-19/h4-5,8-11,17-20,29H,1-3,6-7,12-16H2,(H2,35,38,42)
InChIKeyHZSPLTKJNJRLNZ-UHFFFAOYSA-N
XLogP5.98
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.10
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea?
The IUPAC name of 1-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea (CID 135156137) is 1-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea.
What is the SMILES notation for 1-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea?
The canonical SMILES for 1-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea is O=C(NCC1CCCCC1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(OC(F)F)nc2)CC1.
What is the InChIKey of 1-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea?
The InChIKey is HZSPLTKJNJRLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF2N8O2/c31-23-9-5-4-8-22(23)26-39-25-27(36-18-37-28(25)41(26)21-10-11-24(34-17-21)43-29(32)33)40-14-12-20(13-15-40)38-30(42)35-16-19-6-2-1-3-7-19/h4-5,8-11,17-20,29H,1-3,6-7,12-16H2,(H2,35,38,42).
What are the key properties of 1-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea?
1-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea has a molecular weight of 611.10 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(cyclohexylmethyl)urea is sourced from PubChem (CID 135156137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).