N-(2-cyclobutylpyrimidin-5-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide

C27H25FN6O3 — CID 156906627

IUPACN-(2-cyclobutylpyrimidin-5-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1cnc(C2CCC2)nc1
InChIInChI=1S/C27H25FN6O3/c28-21-8-1-4-18(12-21)9-11-30-26(35)24(20-7-3-10-29-13-20)34(27(36)23-16-37-17-33-23)22-14-31-25(32-15-22)19-5-2-6-19/h1,3-4,7-8,10,12-17,19,24H,2,5-6,9,11H2,(H,30,35)
InChIKeyJAMSUCBBAYAIEO-UHFFFAOYSA-N
MW500.53 g/mol
LogP4.01
Rot. Bonds9

About N-(2-cyclobutylpyrimidin-5-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide

N-(2-cyclobutylpyrimidin-5-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide (PubChem CID 156906627) has the molecular formula C27H25FN6O3 and a molecular weight of 500.53 g/mol. Its IUPAC name is N-(2-cyclobutylpyrimidin-5-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-cyclobutylpyrimidin-5-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide
PubChem CID156906627
Molecular FormulaC27H25FN6O3
Molecular Weight500.53 g/mol
Exact Mass500.20
IUPAC NameN-(2-cyclobutylpyrimidin-5-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1cnc(C2CCC2)nc1
InChIInChI=1S/C27H25FN6O3/c28-21-8-1-4-18(12-21)9-11-30-26(35)24(20-7-3-10-29-13-20)34(27(36)23-16-37-17-33-23)22-14-31-25(32-15-22)19-5-2-6-19/h1,3-4,7-8,10,12-17,19,24H,2,5-6,9,11H2,(H,30,35)
InChIKeyJAMSUCBBAYAIEO-UHFFFAOYSA-N
XLogP4.01
TPSA114.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyclobutylpyrimidin-5-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(2-cyclobutylpyrimidin-5-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide (CID 156906627) is N-(2-cyclobutylpyrimidin-5-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(2-cyclobutylpyrimidin-5-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(2-cyclobutylpyrimidin-5-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide is O=C(NCCc1cccc(F)c1)C(c1cccnc1)N(C(=O)c1cocn1)c1cnc(C2CCC2)nc1.
What is the InChIKey of N-(2-cyclobutylpyrimidin-5-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is JAMSUCBBAYAIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O3/c28-21-8-1-4-18(12-21)9-11-30-26(35)24(20-7-3-10-29-13-20)34(27(36)23-16-37-17-33-23)22-14-31-25(32-15-22)19-5-2-6-19/h1,3-4,7-8,10,12-17,19,24H,2,5-6,9,11H2,(H,30,35).
What are the key properties of N-(2-cyclobutylpyrimidin-5-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide?
N-(2-cyclobutylpyrimidin-5-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 500.53 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclobutylpyrimidin-5-yl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 156906627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).