methyl 4-[[1-[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxylate

C26H25ClN6O3 — CID 86662387

IUPACmethyl 4-[[1-[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxylate
SMILESCOC(=O)c1cccc2c(NC(CN(C)C)c3cccc(NC(=O)c4ccnc(Cl)c4)c3)ncnc12
InChIInChI=1S/C26H25ClN6O3/c1-33(2)14-21(32-24-19-8-5-9-20(26(35)36-3)23(19)29-15-30-24)16-6-4-7-18(12-16)31-25(34)17-10-11-28-22(27)13-17/h4-13,15,21H,14H2,1-3H3,(H,31,34)(H,29,30,32)
InChIKeyPWRZFYWVXZJIRI-UHFFFAOYSA-N
MW504.98 g/mol
LogP4.43
Rot. Bonds8

About methyl 4-[[1-[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxylate

methyl 4-[[1-[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxylate (PubChem CID 86662387) has the molecular formula C26H25ClN6O3 and a molecular weight of 504.98 g/mol. Its IUPAC name is methyl 4-[[1-[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[1-[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxylate
PubChem CID86662387
Molecular FormulaC26H25ClN6O3
Molecular Weight504.98 g/mol
Exact Mass504.17
IUPAC Namemethyl 4-[[1-[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxylate
SMILESCOC(=O)c1cccc2c(NC(CN(C)C)c3cccc(NC(=O)c4ccnc(Cl)c4)c3)ncnc12
InChIInChI=1S/C26H25ClN6O3/c1-33(2)14-21(32-24-19-8-5-9-20(26(35)36-3)23(19)29-15-30-24)16-6-4-7-18(12-16)31-25(34)17-10-11-28-22(27)13-17/h4-13,15,21H,14H2,1-3H3,(H,31,34)(H,29,30,32)
InChIKeyPWRZFYWVXZJIRI-UHFFFAOYSA-N
XLogP4.43
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.98
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[[1-[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxylate?
The IUPAC name of methyl 4-[[1-[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxylate (CID 86662387) is methyl 4-[[1-[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxylate.
What is the SMILES notation for methyl 4-[[1-[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxylate?
The canonical SMILES for methyl 4-[[1-[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxylate is COC(=O)c1cccc2c(NC(CN(C)C)c3cccc(NC(=O)c4ccnc(Cl)c4)c3)ncnc12.
What is the InChIKey of methyl 4-[[1-[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxylate?
The InChIKey is PWRZFYWVXZJIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O3/c1-33(2)14-21(32-24-19-8-5-9-20(26(35)36-3)23(19)29-15-30-24)16-6-4-7-18(12-16)31-25(34)17-10-11-28-22(27)13-17/h4-13,15,21H,14H2,1-3H3,(H,31,34)(H,29,30,32).
What are the key properties of methyl 4-[[1-[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxylate?
methyl 4-[[1-[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxylate has a molecular weight of 504.98 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[3-[(2-chloropyridine-4-carbonyl)amino]phenyl]-2-(dimethylamino)ethyl]amino]quinazoline-8-carboxylate is sourced from PubChem (CID 86662387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).