2-[[(1R)-1-[3-cyano-2-(1,3-dihydroisoindol-2-yl)-7-ethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid

C28H25N5O3 — CID 170970997

IUPAC2-[[(1R)-1-[3-cyano-2-(1,3-dihydroisoindol-2-yl)-7-ethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
SMILESCCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3Cc4ccccc4C3)c(C#N)c(=O)n2c1
InChIInChI=1S/C28H25N5O3/c1-3-18-12-22(17(2)30-24-11-7-6-10-21(24)28(35)36)26-31-25(23(13-29)27(34)33(26)14-18)32-15-19-8-4-5-9-20(19)16-32/h4-12,14,17,30H,3,15-16H2,1-2H3,(H,35,36)/t17-/m1/s1
InChIKeyOKKMLAHKXFBIQD-QGZVFWFLSA-N
MW479.54 g/mol
LogP4.52
Rot. Bonds6

About 2-[[(1R)-1-[3-cyano-2-(1,3-dihydroisoindol-2-yl)-7-ethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid

2-[[(1R)-1-[3-cyano-2-(1,3-dihydroisoindol-2-yl)-7-ethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid (PubChem CID 170970997) has the molecular formula C28H25N5O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is 2-[[(1R)-1-[3-cyano-2-(1,3-dihydroisoindol-2-yl)-7-ethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[3-cyano-2-(1,3-dihydroisoindol-2-yl)-7-ethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
PubChem CID170970997
Molecular FormulaC28H25N5O3
Molecular Weight479.54 g/mol
Exact Mass479.20
IUPAC Name2-[[(1R)-1-[3-cyano-2-(1,3-dihydroisoindol-2-yl)-7-ethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
SMILESCCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3Cc4ccccc4C3)c(C#N)c(=O)n2c1
InChIInChI=1S/C28H25N5O3/c1-3-18-12-22(17(2)30-24-11-7-6-10-21(24)28(35)36)26-31-25(23(13-29)27(34)33(26)14-18)32-15-19-8-4-5-9-20(19)16-32/h4-12,14,17,30H,3,15-16H2,1-2H3,(H,35,36)/t17-/m1/s1
InChIKeyOKKMLAHKXFBIQD-QGZVFWFLSA-N
XLogP4.52
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[(1R)-1-[3-cyano-2-(1,3-dihydroisoindol-2-yl)-7-ethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid with MolForge

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Related Compounds

2-[[(1R)-1-[2-(azepan-1-yl)-3-cyano-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170970954
2-[[(1R)-1-[3-cyano-7-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971689
2-[[(1R)-1-(3-cyano-7-methyl-4-oxo-2-piperazin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
CID 170971328
2-[1-[3-cyano-2-[(2S)-2-(fluoromethyl)azetidin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 174206502
9-[(1R)-1-anilinoethyl]-2-(1,3-dihydroisoindol-2-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonitrile
CID 170971551
2-[[(1R)-1-[3-cyano-2-(8,8-difluoro-6-azaspiro[2.5]octan-6-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971395
2-[1-[3-cyano-2-[4-(4-cyano-2-methylphenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 170971412
2-[[(1R)-1-[7-chloro-2-(1,3-dihydroisoindol-2-yl)-3-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971083
2-[[(1R)-1-[3-cyano-2-(4,4-difluoro-3-methylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 174210898
2-[1-[3-cyano-2-[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 174211229
2-[[(1R)-1-(3-cyano-2-cyclopropyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
CID 170971296
2-[1-[3-cyano-2-[(1S,4S)-5,5-difluoro-2-azabicyclo[2.2.1]heptan-2-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 174207956

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[3-cyano-2-(1,3-dihydroisoindol-2-yl)-7-ethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R)-1-[3-cyano-2-(1,3-dihydroisoindol-2-yl)-7-ethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid (CID 170970997) is 2-[[(1R)-1-[3-cyano-2-(1,3-dihydroisoindol-2-yl)-7-ethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-[3-cyano-2-(1,3-dihydroisoindol-2-yl)-7-ethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-[3-cyano-2-(1,3-dihydroisoindol-2-yl)-7-ethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid is CCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3Cc4ccccc4C3)c(C#N)c(=O)n2c1.
What is the InChIKey of 2-[[(1R)-1-[3-cyano-2-(1,3-dihydroisoindol-2-yl)-7-ethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
The InChIKey is OKKMLAHKXFBIQD-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H25N5O3/c1-3-18-12-22(17(2)30-24-11-7-6-10-21(24)28(35)36)26-31-25(23(13-29)27(34)33(26)14-18)32-15-19-8-4-5-9-20(19)16-32/h4-12,14,17,30H,3,15-16H2,1-2H3,(H,35,36)/t17-/m1/s1.
What are the key properties of 2-[[(1R)-1-[3-cyano-2-(1,3-dihydroisoindol-2-yl)-7-ethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
2-[[(1R)-1-[3-cyano-2-(1,3-dihydroisoindol-2-yl)-7-ethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid has a molecular weight of 479.54 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[3-cyano-2-(1,3-dihydroisoindol-2-yl)-7-ethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 170970997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).