4-[[3-[(6-chloropyridine-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide

C22H17ClN6O2 — CID 87139206

IUPAC4-[[3-[(6-chloropyridine-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc(Cl)nc4)c3)ncnc12
InChIInChI=1S/C22H17ClN6O2/c23-18-8-7-14(11-25-18)22(31)29-15-4-1-3-13(9-15)10-26-21-17-6-2-5-16(20(24)30)19(17)27-12-28-21/h1-9,11-12H,10H2,(H2,24,30)(H,29,31)(H,26,27,28)
InChIKeyIWBOFXHEGIMYAM-UHFFFAOYSA-N
MW432.87 g/mol
LogP3.64
Rot. Bonds6

About 4-[[3-[(6-chloropyridine-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide

4-[[3-[(6-chloropyridine-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide (PubChem CID 87139206) has the molecular formula C22H17ClN6O2 and a molecular weight of 432.87 g/mol. Its IUPAC name is 4-[[3-[(6-chloropyridine-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[3-[(6-chloropyridine-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
PubChem CID87139206
Molecular FormulaC22H17ClN6O2
Molecular Weight432.87 g/mol
Exact Mass432.11
IUPAC Name4-[[3-[(6-chloropyridine-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc(Cl)nc4)c3)ncnc12
InChIInChI=1S/C22H17ClN6O2/c23-18-8-7-14(11-25-18)22(31)29-15-4-1-3-13(9-15)10-26-21-17-6-2-5-16(20(24)30)19(17)27-12-28-21/h1-9,11-12H,10H2,(H2,24,30)(H,29,31)(H,26,27,28)
InChIKeyIWBOFXHEGIMYAM-UHFFFAOYSA-N
XLogP3.64
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.87
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(6-chloropyridine-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[3-[(6-chloropyridine-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide (CID 87139206) is 4-[[3-[(6-chloropyridine-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[3-[(6-chloropyridine-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[3-[(6-chloropyridine-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide is NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc(Cl)nc4)c3)ncnc12.
What is the InChIKey of 4-[[3-[(6-chloropyridine-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The InChIKey is IWBOFXHEGIMYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN6O2/c23-18-8-7-14(11-25-18)22(31)29-15-4-1-3-13(9-15)10-26-21-17-6-2-5-16(20(24)30)19(17)27-12-28-21/h1-9,11-12H,10H2,(H2,24,30)(H,29,31)(H,26,27,28).
What are the key properties of 4-[[3-[(6-chloropyridine-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
4-[[3-[(6-chloropyridine-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide has a molecular weight of 432.87 g/mol, XLogP of 3.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(6-chloropyridine-3-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 87139206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).