2-[1-(7-cyclopropyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid

C25H28N4O3 — CID 170971512

IUPAC2-[1-(7-cyclopropyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid
SMILESCC(Nc1ccccc1C(=O)O)c1cc(C2CC2)cn2c(=O)cc(N3CCCCC3)nc12
InChIInChI=1S/C25H28N4O3/c1-16(26-21-8-4-3-7-19(21)25(31)32)20-13-18(17-9-10-17)15-29-23(30)14-22(27-24(20)29)28-11-5-2-6-12-28/h3-4,7-8,13-17,26H,2,5-6,9-12H2,1H3,(H,31,32)
InChIKeyYDJXFJHHLOMDBV-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.43
Rot. Bonds6

About 2-[1-(7-cyclopropyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid

2-[1-(7-cyclopropyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid (PubChem CID 170971512) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-[1-(7-cyclopropyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-(7-cyclopropyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid
PubChem CID170971512
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name2-[1-(7-cyclopropyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid
SMILESCC(Nc1ccccc1C(=O)O)c1cc(C2CC2)cn2c(=O)cc(N3CCCCC3)nc12
InChIInChI=1S/C25H28N4O3/c1-16(26-21-8-4-3-7-19(21)25(31)32)20-13-18(17-9-10-17)15-29-23(30)14-22(27-24(20)29)28-11-5-2-6-12-28/h3-4,7-8,13-17,26H,2,5-6,9-12H2,1H3,(H,31,32)
InChIKeyYDJXFJHHLOMDBV-UHFFFAOYSA-N
XLogP4.43
TPSA86.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[1-(7-cyclopropyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid with MolForge

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Related Compounds

2-[1-[2-(azetidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 170971605
4-hydroxy-2-[1-(7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid
CID 170971100
2-[[(1R)-1-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 171520304
2-[1-(3-cyclopropyl-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid
CID 170971262
2-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-7-methoxy-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170173825
2-[1-[7-methyl-2-(4-methyl-3-oxopiperazin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 170971738
2-[[(1R)-1-[7-methyl-2-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 171520283
2-[1-[7-methyl-2-(oxan-4-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 170971684
2-[[(1R)-1-(3-fluoro-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
CID 170971202
2-[methyl-[1-(7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
CID 170971432
2-[1-(2-methoxy-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid
CID 170971428
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(7-cyclopropyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid?
The IUPAC name of 2-[1-(7-cyclopropyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid (CID 170971512) is 2-[1-(7-cyclopropyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-(7-cyclopropyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid?
The canonical SMILES for 2-[1-(7-cyclopropyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid is CC(Nc1ccccc1C(=O)O)c1cc(C2CC2)cn2c(=O)cc(N3CCCCC3)nc12.
What is the InChIKey of 2-[1-(7-cyclopropyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid?
The InChIKey is YDJXFJHHLOMDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-16(26-21-8-4-3-7-19(21)25(31)32)20-13-18(17-9-10-17)15-29-23(30)14-22(27-24(20)29)28-11-5-2-6-12-28/h3-4,7-8,13-17,26H,2,5-6,9-12H2,1H3,(H,31,32).
What are the key properties of 2-[1-(7-cyclopropyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid?
2-[1-(7-cyclopropyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid has a molecular weight of 432.52 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(7-cyclopropyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid is sourced from PubChem (CID 170971512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).