3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid

C26H25ClN6O3 — CID 169154911

IUPAC3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid
SMILESC/N=C/c1cc(-c2nc3c(C(C)Nc4ccc(Cl)nc4C(=O)O)cc(C)cc3c(=O)n2C)ccc1N
InChIInChI=1S/C26H25ClN6O3/c1-13-9-17(14(2)30-20-7-8-21(27)31-23(20)26(35)36)22-18(10-13)25(34)33(4)24(32-22)15-5-6-19(28)16(11-15)12-29-3/h5-12,14,30H,28H2,1-4H3,(H,35,36)/b29-12+
InChIKeyUAWXHQHBJWHSOY-XKJRVUDJSA-N
MW504.98 g/mol
LogP4.46
Rot. Bonds6

About 3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid

3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid (PubChem CID 169154911) has the molecular formula C26H25ClN6O3 and a molecular weight of 504.98 g/mol. Its IUPAC name is 3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid
PubChem CID169154911
Molecular FormulaC26H25ClN6O3
Molecular Weight504.98 g/mol
Exact Mass504.17
IUPAC Name3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid
SMILESC/N=C/c1cc(-c2nc3c(C(C)Nc4ccc(Cl)nc4C(=O)O)cc(C)cc3c(=O)n2C)ccc1N
InChIInChI=1S/C26H25ClN6O3/c1-13-9-17(14(2)30-20-7-8-21(27)31-23(20)26(35)36)22-18(10-13)25(34)33(4)24(32-22)15-5-6-19(28)16(11-15)12-29-3/h5-12,14,30H,28H2,1-4H3,(H,35,36)/b29-12+
InChIKeyUAWXHQHBJWHSOY-XKJRVUDJSA-N
XLogP4.46
TPSA135.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.98
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-pyrimidin-2-ylphenyl)quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176865061
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-[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-[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-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864357
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
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-[2-(3,3-dimethylpyrrolidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
CID 176864408

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid?
The IUPAC name of 3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid (CID 169154911) is 3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid.
What is the SMILES notation for 3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid?
The canonical SMILES for 3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid is C/N=C/c1cc(-c2nc3c(C(C)Nc4ccc(Cl)nc4C(=O)O)cc(C)cc3c(=O)n2C)ccc1N.
What is the InChIKey of 3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid?
The InChIKey is UAWXHQHBJWHSOY-XKJRVUDJSA-N. The full InChI is InChI=1S/C26H25ClN6O3/c1-13-9-17(14(2)30-20-7-8-21(27)31-23(20)26(35)36)22-18(10-13)25(34)33(4)24(32-22)15-5-6-19(28)16(11-15)12-29-3/h5-12,14,30H,28H2,1-4H3,(H,35,36)/b29-12+.
What are the key properties of 3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid?
3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid has a molecular weight of 504.98 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[4-amino-3-(methyliminomethyl)phenyl]-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-6-chloropyridine-2-carboxylic acid is sourced from PubChem (CID 169154911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).