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

C24H22ClN5O3 — CID 169154948

IUPAC3-[[(1R)-1-[2-(3-aminophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(-c3cccc(N)c3)n(C)c(=O)c2c1
InChIInChI=1S/C24H22ClN5O3/c1-12-9-16(13(2)27-18-7-8-19(25)28-21(18)24(32)33)20-17(10-12)23(31)30(3)22(29-20)14-5-4-6-15(26)11-14/h4-11,13,27H,26H2,1-3H3,(H,32,33)/t13-/m1/s1
InChIKeyPLJBPQRTSJUZJP-CYBMUJFWSA-N
MW463.93 g/mol
LogP4.41
Rot. Bonds5

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

3-[[(1R)-1-[2-(3-aminophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid (PubChem CID 169154948) has the molecular formula C24H22ClN5O3 and a molecular weight of 463.93 g/mol. Its IUPAC name is 3-[[(1R)-1-[2-(3-aminophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(1R)-1-[2-(3-aminophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid
PubChem CID169154948
Molecular FormulaC24H22ClN5O3
Molecular Weight463.93 g/mol
Exact Mass463.14
IUPAC Name3-[[(1R)-1-[2-(3-aminophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(-c3cccc(N)c3)n(C)c(=O)c2c1
InChIInChI=1S/C24H22ClN5O3/c1-12-9-16(13(2)27-18-7-8-19(25)28-21(18)24(32)33)20-17(10-12)23(31)30(3)22(29-20)14-5-4-6-15(26)11-14/h4-11,13,27H,26H2,1-3H3,(H,32,33)/t13-/m1/s1
InChIKeyPLJBPQRTSJUZJP-CYBMUJFWSA-N
XLogP4.41
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.93
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-4-oxo-2-(4-pyrimidin-2-ylphenyl)quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176865061
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-[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-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169154987
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
6-chloro-3-[[(1R)-1-[2-(1-fluorocyclopropyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169155014
6-chloro-3-[1-(3,6-dimethyl-4-oxo-2-piperidin-1-ylquinazolin-8-yl)ethylamino]pyridine-2-carboxylic acid
CID 169154789
6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864357
3-[1-[2-(1-bicyclo[1.1.0]butanyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid
CID 170128940
6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylcyclopentyl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169154760
6-chloro-3-[[(1R)-1-[3,6-dimethyl-2-(1-methylcyclobutyl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 169154514

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-[2-(3-aminophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid?
The IUPAC name of 3-[[(1R)-1-[2-(3-aminophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid (CID 169154948) is 3-[[(1R)-1-[2-(3-aminophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid.
What is the SMILES notation for 3-[[(1R)-1-[2-(3-aminophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid?
The canonical SMILES for 3-[[(1R)-1-[2-(3-aminophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2C(=O)O)c2nc(-c3cccc(N)c3)n(C)c(=O)c2c1.
What is the InChIKey of 3-[[(1R)-1-[2-(3-aminophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid?
The InChIKey is PLJBPQRTSJUZJP-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H22ClN5O3/c1-12-9-16(13(2)27-18-7-8-19(25)28-21(18)24(32)33)20-17(10-12)23(31)30(3)22(29-20)14-5-4-6-15(26)11-14/h4-11,13,27H,26H2,1-3H3,(H,32,33)/t13-/m1/s1.
What are the key properties of 3-[[(1R)-1-[2-(3-aminophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid?
3-[[(1R)-1-[2-(3-aminophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid has a molecular weight of 463.93 g/mol, XLogP of 4.41, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-[2-(3-aminophenyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]-6-chloropyridine-2-carboxylic acid is sourced from PubChem (CID 169154948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).