2-[4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)anilino]-6-[2-chloro-4-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-8-ethylpyrido[2,3-d]pyrimidin-7-one

C32H34ClN7O2 — CID 123265861

IUPAC2-[4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)anilino]-6-[2-chloro-4-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-8-ethylpyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(C3=NC(C)ON3)cc2Cl)cc2cnc(Nc3ccc(C4CCN5CCCC5C4)cc3)nc21
InChIInChI=1S/C32H34ClN7O2/c1-3-40-30-23(16-27(31(40)41)26-11-8-22(17-28(26)33)29-35-19(2)42-38-29)18-34-32(37-30)36-24-9-6-20(7-10-24)21-12-14-39-13-4-5-25(39)15-21/h6-11,16-19,21,25H,3-5,12-15H2,1-2H3,(H,35,38)(H,34,36,37)
InChIKeyPSUVPEPEJRPVEW-UHFFFAOYSA-N
MW584.12 g/mol
LogP5.84
Rot. Bonds6

About 2-[4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)anilino]-6-[2-chloro-4-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-8-ethylpyrido[2,3-d]pyrimidin-7-one

2-[4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)anilino]-6-[2-chloro-4-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-8-ethylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 123265861) has the molecular formula C32H34ClN7O2 and a molecular weight of 584.12 g/mol. Its IUPAC name is 2-[4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)anilino]-6-[2-chloro-4-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-8-ethylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)anilino]-6-[2-chloro-4-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-8-ethylpyrido[2,3-d]pyrimidin-7-one
PubChem CID123265861
Molecular FormulaC32H34ClN7O2
Molecular Weight584.12 g/mol
Exact Mass583.25
IUPAC Name2-[4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)anilino]-6-[2-chloro-4-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-8-ethylpyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(C3=NC(C)ON3)cc2Cl)cc2cnc(Nc3ccc(C4CCN5CCCC5C4)cc3)nc21
InChIInChI=1S/C32H34ClN7O2/c1-3-40-30-23(16-27(31(40)41)26-11-8-22(17-28(26)33)29-35-19(2)42-38-29)18-34-32(37-30)36-24-9-6-20(7-10-24)21-12-14-39-13-4-5-25(39)15-21/h6-11,16-19,21,25H,3-5,12-15H2,1-2H3,(H,35,38)(H,34,36,37)
InChIKeyPSUVPEPEJRPVEW-UHFFFAOYSA-N
XLogP5.84
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.12
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)anilino]-6-[2-chloro-4-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-8-ethylpyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)anilino]-6-[2-chloro-4-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-8-ethylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)anilino]-6-[2-chloro-4-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-8-ethylpyrido[2,3-d]pyrimidin-7-one (CID 123265861) is 2-[4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)anilino]-6-[2-chloro-4-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-8-ethylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)anilino]-6-[2-chloro-4-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-8-ethylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)anilino]-6-[2-chloro-4-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-8-ethylpyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(C3=NC(C)ON3)cc2Cl)cc2cnc(Nc3ccc(C4CCN5CCCC5C4)cc3)nc21.
What is the InChIKey of 2-[4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)anilino]-6-[2-chloro-4-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-8-ethylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is PSUVPEPEJRPVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN7O2/c1-3-40-30-23(16-27(31(40)41)26-11-8-22(17-28(26)33)29-35-19(2)42-38-29)18-34-32(37-30)36-24-9-6-20(7-10-24)21-12-14-39-13-4-5-25(39)15-21/h6-11,16-19,21,25H,3-5,12-15H2,1-2H3,(H,35,38)(H,34,36,37).
What are the key properties of 2-[4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)anilino]-6-[2-chloro-4-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-8-ethylpyrido[2,3-d]pyrimidin-7-one?
2-[4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)anilino]-6-[2-chloro-4-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-8-ethylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 584.12 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)anilino]-6-[2-chloro-4-(5-methyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]-8-ethylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 123265861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).