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

C24H17ClFN5O3 — CID 176864722

IUPAC6-chloro-3-[[(1R)-1-[2-(4-cyanophenyl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
SMILESC[C@@H](Nc1ccc(Cl)nc1C(=O)O)c1cc(F)cc2c(=O)n(C)c(-c3ccc(C#N)cc3)nc12
InChIInChI=1S/C24H17ClFN5O3/c1-12(28-18-7-8-19(25)29-21(18)24(33)34)16-9-15(26)10-17-20(16)30-22(31(2)23(17)32)14-5-3-13(11-27)4-6-14/h3-10,12,28H,1-2H3,(H,33,34)/t12-/m1/s1
InChIKeyXLCDEJPWARDGCB-GFCCVEGCSA-N
MW477.88 g/mol
LogP4.53
Rot. Bonds5

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

6-chloro-3-[[(1R)-1-[2-(4-cyanophenyl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid (PubChem CID 176864722) has the molecular formula C24H17ClFN5O3 and a molecular weight of 477.88 g/mol. Its IUPAC name is 6-chloro-3-[[(1R)-1-[2-(4-cyanophenyl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-3-[[(1R)-1-[2-(4-cyanophenyl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
PubChem CID176864722
Molecular FormulaC24H17ClFN5O3
Molecular Weight477.88 g/mol
Exact Mass477.10
IUPAC Name6-chloro-3-[[(1R)-1-[2-(4-cyanophenyl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
SMILESC[C@@H](Nc1ccc(Cl)nc1C(=O)O)c1cc(F)cc2c(=O)n(C)c(-c3ccc(C#N)cc3)nc12
InChIInChI=1S/C24H17ClFN5O3/c1-12(28-18-7-8-19(25)29-21(18)24(33)34)16-9-15(26)10-17-20(16)30-22(31(2)23(17)32)14-5-3-13(11-27)4-6-14/h3-10,12,28H,1-2H3,(H,33,34)/t12-/m1/s1
InChIKeyXLCDEJPWARDGCB-GFCCVEGCSA-N
XLogP4.53
TPSA120.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.88
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-[[(1R)-1-[6-fluoro-3-methyl-2-[4-(3-methylbutanoyl)phenyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864267
6-chloro-3-[[(1S)-1-[2-(4,4-difluorocyclohexen-1-yl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864828
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
3-[[(1R)-1-[2-(4-cyanophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864578
6-chloro-3-[[(1R)-1-[6-fluoro-3-methyl-2-[4-(5-methylpyrimidin-2-yl)-1-bicyclo[2.2.2]octanyl]-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864602
6-chloro-3-[[(1R)-1-[2-(3-hydroxyphenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169155127
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-(1-cyanocyclopropyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169154776
3-[[(1R)-1-[2-(3-aminophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid
CID 169154948
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
3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid
CID 169154911
6-chloro-3-[[(1R)-1-[2-(1-fluorocyclopropyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169155014

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[(1R)-1-[2-(4-cyanophenyl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-3-[[(1R)-1-[2-(4-cyanophenyl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid (CID 176864722) is 6-chloro-3-[[(1R)-1-[2-(4-cyanophenyl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-3-[[(1R)-1-[2-(4-cyanophenyl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-3-[[(1R)-1-[2-(4-cyanophenyl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid is C[C@@H](Nc1ccc(Cl)nc1C(=O)O)c1cc(F)cc2c(=O)n(C)c(-c3ccc(C#N)cc3)nc12.
What is the InChIKey of 6-chloro-3-[[(1R)-1-[2-(4-cyanophenyl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?
The InChIKey is XLCDEJPWARDGCB-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H17ClFN5O3/c1-12(28-18-7-8-19(25)29-21(18)24(33)34)16-9-15(26)10-17-20(16)30-22(31(2)23(17)32)14-5-3-13(11-27)4-6-14/h3-10,12,28H,1-2H3,(H,33,34)/t12-/m1/s1.
What are the key properties of 6-chloro-3-[[(1R)-1-[2-(4-cyanophenyl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid?
6-chloro-3-[[(1R)-1-[2-(4-cyanophenyl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid has a molecular weight of 477.88 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[[(1R)-1-[2-(4-cyanophenyl)-6-fluoro-3-methyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 176864722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).