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

C25H27N5O3 — CID 170971117

IUPAC2-[[(1R)-1-[2-(4-cyanopiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCC(C#N)CC3)c(C)c(=O)n2c1
InChIInChI=1S/C25H27N5O3/c1-15-12-20(17(3)27-21-7-5-4-6-19(21)25(32)33)23-28-22(16(2)24(31)30(23)14-15)29-10-8-18(13-26)9-11-29/h4-7,12,14,17-18,27H,8-11H2,1-3H3,(H,32,33)/t17-/m1/s1
InChIKeyUXSJOLUWXGXXAD-QGZVFWFLSA-N
MW445.52 g/mol
LogP3.92
Rot. Bonds5

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

2-[[(1R)-1-[2-(4-cyanopiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid (PubChem CID 170971117) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[[(1R)-1-[2-(4-cyanopiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[2-(4-cyanopiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
PubChem CID170971117
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name2-[[(1R)-1-[2-(4-cyanopiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCC(C#N)CC3)c(C)c(=O)n2c1
InChIInChI=1S/C25H27N5O3/c1-15-12-20(17(3)27-21-7-5-4-6-19(21)25(32)33)23-28-22(16(2)24(31)30(23)14-15)29-10-8-18(13-26)9-11-29/h4-7,12,14,17-18,27H,8-11H2,1-3H3,(H,32,33)/t17-/m1/s1
InChIKeyUXSJOLUWXGXXAD-QGZVFWFLSA-N
XLogP3.92
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

Azd-6482
CID 44137675
2-[(4-methyl-6-oxo-6H-pyrimido[2,1-b]quinazolin-2-yl)amino]benzoic acid
CID 698347
2-((1-(7-methyl-2-morpholino-4-oxo-4H-pyrido[1,2-a]pyrimidin-9-yl)ethyl)amino)benzoic acid
CID 10364098
AZD6482 (S-isomer)
CID 57789333
PI3K|A-IN-22
CID 168255584
2-[[(1R)-1-(3-cyano-7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
CID 170971057
4-Chloro-2-[1-(7-methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid
CID 118709072
3-[1-(7-Methyl-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidin-9-yl)ethylamino]benzoic acid
CID 118709071
9-(2-Carboxyanilino)-6-methyl-4-oxo-6,7-dihydropyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 13369397
2-[[(1R)-1-(7-methyl-4-oxo-2-piperidin-1-ylpyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
CID 168201967
2-[[(1R)-1-[3-cyano-2-(4,4-dimethylpiperidin-1-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 168255593
2-[1-[2-(4,4-Dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 168255638

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[2-(4-cyanopiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R)-1-[2-(4-cyanopiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid (CID 170971117) is 2-[[(1R)-1-[2-(4-cyanopiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-[2-(4-cyanopiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-[2-(4-cyanopiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCC(C#N)CC3)c(C)c(=O)n2c1.
What is the InChIKey of 2-[[(1R)-1-[2-(4-cyanopiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
The InChIKey is UXSJOLUWXGXXAD-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-15-12-20(17(3)27-21-7-5-4-6-19(21)25(32)33)23-28-22(16(2)24(31)30(23)14-15)29-10-8-18(13-26)9-11-29/h4-7,12,14,17-18,27H,8-11H2,1-3H3,(H,32,33)/t17-/m1/s1.
What are the key properties of 2-[[(1R)-1-[2-(4-cyanopiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid?
2-[[(1R)-1-[2-(4-cyanopiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid has a molecular weight of 445.52 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[2-(4-cyanopiperidin-1-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 170971117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).