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

C29H24ClF3N8O2 — CID 135156443

IUPAC1-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)urea
SMILESO=C(Nc1ccccc1F)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(OC(F)F)nc2)CC1
InChIInChI=1S/C29H24ClF3N8O2/c30-20-6-2-1-5-19(20)25-39-24-26(35-16-36-27(24)41(25)18-9-10-23(34-15-18)43-28(32)33)40-13-11-17(12-14-40)37-29(42)38-22-8-4-3-7-21(22)31/h1-10,15-17,28H,11-14H2,(H2,37,38,42)
InChIKeyZLMVQDTVBOQIMK-UHFFFAOYSA-N
MW609.01 g/mol
LogP6.06
Rot. Bonds7

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

1-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)urea (PubChem CID 135156443) has the molecular formula C29H24ClF3N8O2 and a molecular weight of 609.01 g/mol. Its IUPAC name is 1-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)urea
PubChem CID135156443
Molecular FormulaC29H24ClF3N8O2
Molecular Weight609.01 g/mol
Exact Mass608.17
IUPAC Name1-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)urea
SMILESO=C(Nc1ccccc1F)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(OC(F)F)nc2)CC1
InChIInChI=1S/C29H24ClF3N8O2/c30-20-6-2-1-5-19(20)25-39-24-26(35-16-36-27(24)41(25)18-9-10-23(34-15-18)43-28(32)33)40-13-11-17(12-14-40)37-29(42)38-22-8-4-3-7-21(22)31/h1-10,15-17,28H,11-14H2,(H2,37,38,42)
InChIKeyZLMVQDTVBOQIMK-UHFFFAOYSA-N
XLogP6.06
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.01
LogP ≤ 56.06
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-(2-fluorophenyl)urea?
The IUPAC name of 1-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)urea (CID 135156443) is 1-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-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-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)urea is O=C(Nc1ccccc1F)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-(2-fluorophenyl)urea?
The InChIKey is ZLMVQDTVBOQIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClF3N8O2/c30-20-6-2-1-5-19(20)25-39-24-26(35-16-36-27(24)41(25)18-9-10-23(34-15-18)43-28(32)33)40-13-11-17(12-14-40)37-29(42)38-22-8-4-3-7-21(22)31/h1-10,15-17,28H,11-14H2,(H2,37,38,42).
What are the key properties of 1-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)urea?
1-[1-[8-(2-chlorophenyl)-9-[6-(difluoromethoxy)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-3-(2-fluorophenyl)urea has a molecular weight of 609.01 g/mol, XLogP of 6.06, 7 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-(2-fluorophenyl)urea is sourced from PubChem (CID 135156443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).