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

C22H20N4O3 — CID 170971296

IUPAC2-[[(1R)-1-(3-cyano-2-cyclopropyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(C3CC3)c(C#N)c(=O)n2c1
InChIInChI=1S/C22H20N4O3/c1-12-9-16(13(2)24-18-6-4-3-5-15(18)22(28)29)20-25-19(14-7-8-14)17(10-23)21(27)26(20)11-12/h3-6,9,11,13-14,24H,7-8H2,1-2H3,(H,28,29)/t13-/m1/s1
InChIKeyBZXXCHSVWSUCGK-CYBMUJFWSA-N
MW388.43 g/mol
LogP3.62
Rot. Bonds5

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

2-[[(1R)-1-(3-cyano-2-cyclopropyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid (PubChem CID 170971296) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-[[(1R)-1-(3-cyano-2-cyclopropyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-(3-cyano-2-cyclopropyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
PubChem CID170971296
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name2-[[(1R)-1-(3-cyano-2-cyclopropyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(C3CC3)c(C#N)c(=O)n2c1
InChIInChI=1S/C22H20N4O3/c1-12-9-16(13(2)24-18-6-4-3-5-15(18)22(28)29)20-25-19(14-7-8-14)17(10-23)21(27)26(20)11-12/h3-6,9,11,13-14,24H,7-8H2,1-2H3,(H,28,29)/t13-/m1/s1
InChIKeyBZXXCHSVWSUCGK-CYBMUJFWSA-N
XLogP3.62
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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-[2-(azepan-1-yl)-3-cyano-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170970954
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-7-methyl-4-oxo-2-piperazin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
CID 170971328
2-[1-(2-amino-3-cyano-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid;2,2,2-trifluoroethylcyclopropane
CID 170971089
2-[[(1R)-1-[3-cyano-2-[[(1R)-2,2-difluorocyclopropyl]methylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971409
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-(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-[1-(3-cyclopropyl-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid
CID 170971262
2-[1-[3-cyano-2-[(2,2-difluoro-1-methylcyclopropyl)methylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 170971190

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(3-cyano-2-cyclopropyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R)-1-(3-cyano-2-cyclopropyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid (CID 170971296) is 2-[[(1R)-1-(3-cyano-2-cyclopropyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-(3-cyano-2-cyclopropyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-(3-cyano-2-cyclopropyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(C3CC3)c(C#N)c(=O)n2c1.
What is the InChIKey of 2-[[(1R)-1-(3-cyano-2-cyclopropyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid?
The InChIKey is BZXXCHSVWSUCGK-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-12-9-16(13(2)24-18-6-4-3-5-15(18)22(28)29)20-25-19(14-7-8-14)17(10-23)21(27)26(20)11-12/h3-6,9,11,13-14,24H,7-8H2,1-2H3,(H,28,29)/t13-/m1/s1.
What are the key properties of 2-[[(1R)-1-(3-cyano-2-cyclopropyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid?
2-[[(1R)-1-(3-cyano-2-cyclopropyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid has a molecular weight of 388.43 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(3-cyano-2-cyclopropyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid is sourced from PubChem (CID 170971296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).