2-[1-(2-amino-3-cyano-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid;2,2,2-trifluoroethylcyclopropane

C24H24F3N5O3 — CID 170971089

IUPAC2-[1-(2-amino-3-cyano-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid;2,2,2-trifluoroethylcyclopropane
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N)c(C#N)c(=O)n2c1.FC(F)(F)CC1CC1
InChIInChI=1S/C19H17N5O3.C5H7F3/c1-10-7-13(11(2)22-15-6-4-3-5-12(15)19(26)27)17-23-16(21)14(8-20)18(25)24(17)9-10;6-5(7,8)3-4-1-2-4/h3-7,9,11,22H,21H2,1-2H3,(H,26,27);4H,1-3H2
InChIKeyNNXAZJRLONWNHJ-UHFFFAOYSA-N
MW487.48 g/mol
LogP4.68
Rot. Bonds5

About 2-[1-(2-amino-3-cyano-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid;2,2,2-trifluoroethylcyclopropane

2-[1-(2-amino-3-cyano-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid;2,2,2-trifluoroethylcyclopropane (PubChem CID 170971089) has the molecular formula C24H24F3N5O3 and a molecular weight of 487.48 g/mol. Its IUPAC name is 2-[1-(2-amino-3-cyano-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid;2,2,2-trifluoroethylcyclopropane.

Molecular Properties

Compound Name2-[1-(2-amino-3-cyano-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid;2,2,2-trifluoroethylcyclopropane
PubChem CID170971089
Molecular FormulaC24H24F3N5O3
Molecular Weight487.48 g/mol
Exact Mass487.18
IUPAC Name2-[1-(2-amino-3-cyano-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid;2,2,2-trifluoroethylcyclopropane
SMILESCc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N)c(C#N)c(=O)n2c1.FC(F)(F)CC1CC1
InChIInChI=1S/C19H17N5O3.C5H7F3/c1-10-7-13(11(2)22-15-6-4-3-5-12(15)19(26)27)17-23-16(21)14(8-20)18(25)24(17)9-10;6-5(7,8)3-4-1-2-4/h3-7,9,11,22H,21H2,1-2H3,(H,26,27);4H,1-3H2
InChIKeyNNXAZJRLONWNHJ-UHFFFAOYSA-N
XLogP4.68
TPSA133.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-amino-3-cyano-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid;2,2,2-trifluoroethylcyclopropane?
The IUPAC name of 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) is 2-[1-(2-amino-3-cyano-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid;2,2,2-trifluoroethylcyclopropane.
What is the SMILES notation for 2-[1-(2-amino-3-cyano-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid;2,2,2-trifluoroethylcyclopropane?
The canonical SMILES for 2-[1-(2-amino-3-cyano-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid;2,2,2-trifluoroethylcyclopropane is Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N)c(C#N)c(=O)n2c1.FC(F)(F)CC1CC1.
What is the InChIKey of 2-[1-(2-amino-3-cyano-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid;2,2,2-trifluoroethylcyclopropane?
The InChIKey is NNXAZJRLONWNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3.C5H7F3/c1-10-7-13(11(2)22-15-6-4-3-5-12(15)19(26)27)17-23-16(21)14(8-20)18(25)24(17)9-10;6-5(7,8)3-4-1-2-4/h3-7,9,11,22H,21H2,1-2H3,(H,26,27);4H,1-3H2.
What are the key properties of 2-[1-(2-amino-3-cyano-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid;2,2,2-trifluoroethylcyclopropane?
2-[1-(2-amino-3-cyano-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid;2,2,2-trifluoroethylcyclopropane has a molecular weight of 487.48 g/mol, XLogP of 4.68, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-amino-3-cyano-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid;2,2,2-trifluoroethylcyclopropane is sourced from PubChem (CID 170971089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).