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

C33H33ClN6OS — CID 89474116

IUPAC2-[4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)anilino]-6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethylpyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3cnc(C)s3)cc2Cl)cc2cnc(Nc3ccc(C4CCN5CCCC5C4)cc3)nc21
InChIInChI=1S/C33H33ClN6OS/c1-3-40-31-24(16-28(32(40)41)27-11-8-23(17-29(27)34)30-19-35-20(2)42-30)18-36-33(38-31)37-25-9-6-21(7-10-25)22-12-14-39-13-4-5-26(39)15-22/h6-11,16-19,22,26H,3-5,12-15H2,1-2H3,(H,36,37,38)
InChIKeyHUNDYMWKWAZQKW-UHFFFAOYSA-N
MW597.19 g/mol
LogP7.65
Rot. Bonds6

About 2-[4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)anilino]-6-[2-chloro-4-(2-methyl-1,3-thiazol-5-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-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 89474116) has the molecular formula C33H33ClN6OS and a molecular weight of 597.19 g/mol. Its IUPAC name is 2-[4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)anilino]-6-[2-chloro-4-(2-methyl-1,3-thiazol-5-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-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethylpyrido[2,3-d]pyrimidin-7-one
PubChem CID89474116
Molecular FormulaC33H33ClN6OS
Molecular Weight597.19 g/mol
Exact Mass596.21
IUPAC Name2-[4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)anilino]-6-[2-chloro-4-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethylpyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)c(-c2ccc(-c3cnc(C)s3)cc2Cl)cc2cnc(Nc3ccc(C4CCN5CCCC5C4)cc3)nc21
InChIInChI=1S/C33H33ClN6OS/c1-3-40-31-24(16-28(32(40)41)27-11-8-23(17-29(27)34)30-19-35-20(2)42-30)18-36-33(38-31)37-25-9-6-21(7-10-25)22-12-14-39-13-4-5-26(39)15-22/h6-11,16-19,22,26H,3-5,12-15H2,1-2H3,(H,36,37,38)
InChIKeyHUNDYMWKWAZQKW-UHFFFAOYSA-N
XLogP7.65
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.19
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)anilino]-6-[2-chloro-4-(2-methyl-1,3-thiazol-5-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-(2-methyl-1,3-thiazol-5-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-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethylpyrido[2,3-d]pyrimidin-7-one (CID 89474116) is 2-[4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)anilino]-6-[2-chloro-4-(2-methyl-1,3-thiazol-5-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-(2-methyl-1,3-thiazol-5-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-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethylpyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(-c3cnc(C)s3)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-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is HUNDYMWKWAZQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN6OS/c1-3-40-31-24(16-28(32(40)41)27-11-8-23(17-29(27)34)30-19-35-20(2)42-30)18-36-33(38-31)37-25-9-6-21(7-10-25)22-12-14-39-13-4-5-26(39)15-22/h6-11,16-19,22,26H,3-5,12-15H2,1-2H3,(H,36,37,38).
What are the key properties of 2-[4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)anilino]-6-[2-chloro-4-(2-methyl-1,3-thiazol-5-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-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 597.19 g/mol, XLogP of 7.65, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-(2-methyl-1,3-thiazol-5-yl)phenyl]-8-ethylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 89474116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).