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

C25H27N5O3 — CID 170971689

IUPAC2-[[(1R)-1-[3-cyano-7-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCC(C)CC3)c(C#N)c(=O)n2c1
InChIInChI=1S/C25H27N5O3/c1-15-8-10-29(11-9-15)22-20(13-26)24(31)30-14-16(2)12-19(23(30)28-22)17(3)27-21-7-5-4-6-18(21)25(32)33/h4-7,12,14-15,17,27H,8-11H2,1-3H3,(H,32,33)/t17-/m1/s1
InChIKeyFVWUIQUKDPRGFF-QGZVFWFLSA-N
MW445.52 g/mol
LogP3.98
Rot. Bonds5

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

2-[[(1R)-1-[3-cyano-7-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid (PubChem CID 170971689) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[[(1R)-1-[3-cyano-7-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[3-cyano-7-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
PubChem CID170971689
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name2-[[(1R)-1-[3-cyano-7-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCC(C)CC3)c(C#N)c(=O)n2c1
InChIInChI=1S/C25H27N5O3/c1-15-8-10-29(11-9-15)22-20(13-26)24(31)30-14-16(2)12-19(23(30)28-22)17(3)27-21-7-5-4-6-18(21)25(32)33/h4-7,12,14-15,17,27H,8-11H2,1-3H3,(H,32,33)/t17-/m1/s1
InChIKeyFVWUIQUKDPRGFF-QGZVFWFLSA-N
XLogP3.98
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[(1R)-1-[3-cyano-7-methyl-2-(4-methylpiperidin-1-yl)-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-4-oxo-2-piperazin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
CID 170971328
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-(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-[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-(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-[(2S)-2-(fluoromethyl)azetidin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 174206502
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-[2-[4-(2-cyanophenyl)piperazin-1-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 174211328
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
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
2-[1-(3-cyclopropyl-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid
CID 170971262

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[3-cyano-7-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
The IUPAC name of 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) is 2-[[(1R)-1-[3-cyano-7-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-[3-cyano-7-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-[3-cyano-7-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCC(C)CC3)c(C#N)c(=O)n2c1.
What is the InChIKey of 2-[[(1R)-1-[3-cyano-7-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
The InChIKey is FVWUIQUKDPRGFF-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-15-8-10-29(11-9-15)22-20(13-26)24(31)30-14-16(2)12-19(23(30)28-22)17(3)27-21-7-5-4-6-18(21)25(32)33/h4-7,12,14-15,17,27H,8-11H2,1-3H3,(H,32,33)/t17-/m1/s1.
What are the key properties of 2-[[(1R)-1-[3-cyano-7-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
2-[[(1R)-1-[3-cyano-7-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid has a molecular weight of 445.52 g/mol, XLogP of 3.98, 5 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-7-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 170971689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).