2-[1-[3-cyano-2-[(2,2-difluoro-1-methylcyclopropyl)methylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid

C24H23F2N5O3 — CID 170971190

IUPAC2-[1-[3-cyano-2-[(2,2-difluoro-1-methylcyclopropyl)methylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(NCC3(C)CC3(F)F)c(C#N)c(=O)n2c1
InChIInChI=1S/C24H23F2N5O3/c1-13-8-16(14(2)29-18-7-5-4-6-15(18)22(33)34)20-30-19(17(9-27)21(32)31(20)10-13)28-12-23(3)11-24(23,25)26/h4-8,10,14,28-29H,11-12H2,1-3H3,(H,33,34)
InChIKeyKEURHWGUYYPPGH-UHFFFAOYSA-N
MW467.48 g/mol
LogP4.20
Rot. Bonds7

About 2-[1-[3-cyano-2-[(2,2-difluoro-1-methylcyclopropyl)methylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid

2-[1-[3-cyano-2-[(2,2-difluoro-1-methylcyclopropyl)methylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid (PubChem CID 170971190) has the molecular formula C24H23F2N5O3 and a molecular weight of 467.48 g/mol. Its IUPAC name is 2-[1-[3-cyano-2-[(2,2-difluoro-1-methylcyclopropyl)methylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-[1-[3-cyano-2-[(2,2-difluoro-1-methylcyclopropyl)methylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
PubChem CID170971190
Molecular FormulaC24H23F2N5O3
Molecular Weight467.48 g/mol
Exact Mass467.18
IUPAC Name2-[1-[3-cyano-2-[(2,2-difluoro-1-methylcyclopropyl)methylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(NCC3(C)CC3(F)F)c(C#N)c(=O)n2c1
InChIInChI=1S/C24H23F2N5O3/c1-13-8-16(14(2)29-18-7-5-4-6-15(18)22(33)34)20-30-19(17(9-27)21(32)31(20)10-13)28-12-23(3)11-24(23,25)26/h4-8,10,14,28-29H,11-12H2,1-3H3,(H,33,34)
InChIKeyKEURHWGUYYPPGH-UHFFFAOYSA-N
XLogP4.20
TPSA119.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[1-[3-cyano-2-[(2,2-difluoro-1-methylcyclopropyl)methylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid with MolForge

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Related Compounds

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-[[(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-[[(1R)-1-(3-cyano-2-cyclopropyl-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
CID 170971296
2-[[(1R)-1-[2-cyano-3-[[(1R)-2,2-difluoro-1-methylcyclopropyl]methylamino]-7-methylquinoxalin-5-yl]ethyl]amino]benzoic acid
CID 172522147
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-[[(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-[(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-[(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-7-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971689
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-cyano-2-[(2,2-difluoro-1-methylcyclopropyl)methylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid?
The IUPAC name of 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) is 2-[1-[3-cyano-2-[(2,2-difluoro-1-methylcyclopropyl)methylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid.
What is the SMILES notation for 2-[1-[3-cyano-2-[(2,2-difluoro-1-methylcyclopropyl)methylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid?
The canonical SMILES for 2-[1-[3-cyano-2-[(2,2-difluoro-1-methylcyclopropyl)methylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(NCC3(C)CC3(F)F)c(C#N)c(=O)n2c1.
What is the InChIKey of 2-[1-[3-cyano-2-[(2,2-difluoro-1-methylcyclopropyl)methylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid?
The InChIKey is KEURHWGUYYPPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O3/c1-13-8-16(14(2)29-18-7-5-4-6-15(18)22(33)34)20-30-19(17(9-27)21(32)31(20)10-13)28-12-23(3)11-24(23,25)26/h4-8,10,14,28-29H,11-12H2,1-3H3,(H,33,34).
What are the key properties of 2-[1-[3-cyano-2-[(2,2-difluoro-1-methylcyclopropyl)methylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid?
2-[1-[3-cyano-2-[(2,2-difluoro-1-methylcyclopropyl)methylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid has a molecular weight of 467.48 g/mol, XLogP of 4.20, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-cyano-2-[(2,2-difluoro-1-methylcyclopropyl)methylamino]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid is sourced from PubChem (CID 170971190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).