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

C23H24N6O3 — CID 170971328

IUPAC2-[[(1R)-1-(3-cyano-7-methyl-4-oxo-2-piperazin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCNCC3)c(C#N)c(=O)n2c1
InChIInChI=1S/C23H24N6O3/c1-14-11-17(15(2)26-19-6-4-3-5-16(19)23(31)32)21-27-20(28-9-7-25-8-10-28)18(12-24)22(30)29(21)13-14/h3-6,11,13,15,25-26H,7-10H2,1-2H3,(H,31,32)/t15-/m1/s1
InChIKeyJJQNKHDYCBENLR-OAHLLOKOSA-N
MW432.48 g/mol
LogP2.16
Rot. Bonds5

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

2-[[(1R)-1-(3-cyano-7-methyl-4-oxo-2-piperazin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid (PubChem CID 170971328) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-[[(1R)-1-(3-cyano-7-methyl-4-oxo-2-piperazin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-(3-cyano-7-methyl-4-oxo-2-piperazin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
PubChem CID170971328
Molecular FormulaC23H24N6O3
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC Name2-[[(1R)-1-(3-cyano-7-methyl-4-oxo-2-piperazin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCNCC3)c(C#N)c(=O)n2c1
InChIInChI=1S/C23H24N6O3/c1-14-11-17(15(2)26-19-6-4-3-5-16(19)23(31)32)21-27-20(28-9-7-25-8-10-28)18(12-24)22(30)29(21)13-14/h3-6,11,13,15,25-26H,7-10H2,1-2H3,(H,31,32)/t15-/m1/s1
InChIKeyJJQNKHDYCBENLR-OAHLLOKOSA-N
XLogP2.16
TPSA122.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-[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-(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-[(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-[[(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-[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-[[(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-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971405
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-7-methyl-4-oxo-2-piperazin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid?
The IUPAC name of 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) is 2-[[(1R)-1-(3-cyano-7-methyl-4-oxo-2-piperazin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-(3-cyano-7-methyl-4-oxo-2-piperazin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-(3-cyano-7-methyl-4-oxo-2-piperazin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCNCC3)c(C#N)c(=O)n2c1.
What is the InChIKey of 2-[[(1R)-1-(3-cyano-7-methyl-4-oxo-2-piperazin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid?
The InChIKey is JJQNKHDYCBENLR-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H24N6O3/c1-14-11-17(15(2)26-19-6-4-3-5-16(19)23(31)32)21-27-20(28-9-7-25-8-10-28)18(12-24)22(30)29(21)13-14/h3-6,11,13,15,25-26H,7-10H2,1-2H3,(H,31,32)/t15-/m1/s1.
What are the key properties of 2-[[(1R)-1-(3-cyano-7-methyl-4-oxo-2-piperazin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid?
2-[[(1R)-1-(3-cyano-7-methyl-4-oxo-2-piperazin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid has a molecular weight of 432.48 g/mol, XLogP of 2.16, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(3-cyano-7-methyl-4-oxo-2-piperazin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid is sourced from PubChem (CID 170971328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).