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

C23H25N5O3 — CID 170970995

IUPAC2-[[(1R)-1-[3-cyano-7-methyl-2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(NCC(C)C)c(C#N)c(=O)n2c1
InChIInChI=1S/C23H25N5O3/c1-13(2)11-25-20-18(10-24)22(29)28-12-14(3)9-17(21(28)27-20)15(4)26-19-8-6-5-7-16(19)23(30)31/h5-9,12-13,15,25-26H,11H2,1-4H3,(H,30,31)/t15-/m1/s1
InChIKeyNZCVGOYEWMSRMG-OAHLLOKOSA-N
MW419.49 g/mol
LogP3.81
Rot. Bonds7

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

2-[[(1R)-1-[3-cyano-7-methyl-2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid (PubChem CID 170970995) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 2-[[(1R)-1-[3-cyano-7-methyl-2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[3-cyano-7-methyl-2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
PubChem CID170970995
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name2-[[(1R)-1-[3-cyano-7-methyl-2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(NCC(C)C)c(C#N)c(=O)n2c1
InChIInChI=1S/C23H25N5O3/c1-13(2)11-25-20-18(10-24)22(29)28-12-14(3)9-17(21(28)27-20)15(4)26-19-8-6-5-7-16(19)23(30)31/h5-9,12-13,15,25-26H,11H2,1-4H3,(H,30,31)/t15-/m1/s1
InChIKeyNZCVGOYEWMSRMG-OAHLLOKOSA-N
XLogP3.81
TPSA119.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[3-cyano-7-methyl-2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R)-1-[3-cyano-7-methyl-2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid (CID 170970995) is 2-[[(1R)-1-[3-cyano-7-methyl-2-(2-methylpropylamino)-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-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-[3-cyano-7-methyl-2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(NCC(C)C)c(C#N)c(=O)n2c1.
What is the InChIKey of 2-[[(1R)-1-[3-cyano-7-methyl-2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
The InChIKey is NZCVGOYEWMSRMG-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-13(2)11-25-20-18(10-24)22(29)28-12-14(3)9-17(21(28)27-20)15(4)26-19-8-6-5-7-16(19)23(30)31/h5-9,12-13,15,25-26H,11H2,1-4H3,(H,30,31)/t15-/m1/s1.
What are the key properties of 2-[[(1R)-1-[3-cyano-7-methyl-2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
2-[[(1R)-1-[3-cyano-7-methyl-2-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid has a molecular weight of 419.49 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 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-(2-methylpropylamino)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 170970995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).