3-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid

C25H21N5O3 — CID 176864578

IUPAC3-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2cccnc2C(=O)O)c2nc(-c3ccc(C#N)cc3)n(C)c(=O)c2c1
InChIInChI=1S/C25H21N5O3/c1-14-11-18(15(2)28-20-5-4-10-27-22(20)25(32)33)21-19(12-14)24(31)30(3)23(29-21)17-8-6-16(13-26)7-9-17/h4-12,15,28H,1-3H3,(H,32,33)/t15-/m1/s1
InChIKeyGNHZXLNUVOSKSF-OAHLLOKOSA-N
MW439.48 g/mol
LogP4.05
Rot. Bonds5

About 3-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid

3-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 176864578) has the molecular formula C25H21N5O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is 3-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
PubChem CID176864578
Molecular FormulaC25H21N5O3
Molecular Weight439.48 g/mol
Exact Mass439.16
IUPAC Name3-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2cccnc2C(=O)O)c2nc(-c3ccc(C#N)cc3)n(C)c(=O)c2c1
InChIInChI=1S/C25H21N5O3/c1-14-11-18(15(2)28-20-5-4-10-27-22(20)25(32)33)21-19(12-14)24(31)30(3)23(29-21)17-8-6-16(13-26)7-9-17/h4-12,15,28H,1-3H3,(H,32,33)/t15-/m1/s1
InChIKeyGNHZXLNUVOSKSF-OAHLLOKOSA-N
XLogP4.05
TPSA120.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid with MolForge

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Related Compounds

5-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-1,3-thiazole-4-carboxylic acid
CID 176865150
6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-(4-pyrimidin-2-ylphenyl)quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176865061
6-chloro-3-[[(1R)-1-[2-(4-cyanophenyl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864722
2-[1-(3,6-dimethyl-4-oxo-2-pyridin-4-ylquinazolin-8-yl)ethylamino]benzoic acid
CID 170753820
2-[[(1R)-1-[2-[4-(2,6-dimethylpyrimidin-4-yl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid
CID 176864236
6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-[4-(4-methylpyrimidin-2-yl)phenyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864792
6-chloro-3-[[(1R)-1-[2-(3-hydroxyphenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169155127
3-[[(1R)-1-[2-(3-aminophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid
CID 169154948
3-[[(1R)-1-[(3R)-1',1'-difluoro-7-methyl-9-oxospiro[1,2-dihydropyrrolo[2,1-b]quinazoline-3,2'-cyclopentane]-5-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 171839068
2-[[(1S)-1-[2-(1,3-dimethylindazol-5-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]benzoic acid
CID 171520604
6-chloro-3-[[(1R)-1-[2-(1-cyanocyclopropyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169154776
6-chloro-3-[[(1R)-1-[3,6-dimethyl-4-oxo-2-[4-(tetrazol-1-yl)phenyl]quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864219

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 3-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 176864578) is 3-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2cccnc2C(=O)O)c2nc(-c3ccc(C#N)cc3)n(C)c(=O)c2c1.
What is the InChIKey of 3-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?
The InChIKey is GNHZXLNUVOSKSF-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H21N5O3/c1-14-11-18(15(2)28-20-5-4-10-27-22(20)25(32)33)21-19(12-14)24(31)30(3)23(29-21)17-8-6-16(13-26)7-9-17/h4-12,15,28H,1-3H3,(H,32,33)/t15-/m1/s1.
What are the key properties of 3-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?
3-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 439.48 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 176864578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).