N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide

C29H21ClN6O2 — CID 44629090

About N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide

N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide (PubChem CID 44629090) has the molecular formula C29H21ClN6O2 and a molecular weight of 520.98 g/mol. Its IUPAC name is N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide
• PubChem CID: 44629090
• Molecular Formula: C29H21ClN6O2
• Molecular Weight: 520.98 g/mol
• Exact Mass: 520.14
• IUPAC Name: N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide
• SMILES: O=C(NCC#Cc1ccc2nc(Nc3ccccc3)ncc2c1)c1cccn(Cc2ccc(Cl)nc2)c1=O
• InChI: InChI=1S/C29H21ClN6O2/c30-26-13-11-21(17-32-26)19-36-15-5-9-24(28(36)38)27(37)31-14-4-6-20-10-12-25-22(16-20)18-33-29(35-25)34-23-7-2-1-3-8-23/h1-3,5,7-13,15-18H,14,19H2,(H,31,37)(H,33,34,35)
• InChIKey: ILABSNICHRNNEQ-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.98
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide?

The IUPAC name of N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide (CID 44629090) is N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide.

What is the SMILES notation for N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide?

The canonical SMILES for N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide is O=C(NCC#Cc1ccc2nc(Nc3ccccc3)ncc2c1)c1cccn(Cc2ccc(Cl)nc2)c1=O.

What is the InChIKey of N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide?

The InChIKey is ILABSNICHRNNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClN6O2/c30-26-13-11-21(17-32-26)19-36-15-5-9-24(28(36)38)27(37)31-14-4-6-20-10-12-25-22(16-20)18-33-29(35-25)34-23-7-2-1-3-8-23/h1-3,5,7-13,15-18H,14,19H2,(H,31,37)(H,33,34,35).

What are the key properties of N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide?

N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide has a molecular weight of 520.98 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-anilinoquinazolin-6-yl)prop-2-ynyl]-1-[(6-chloro-3-pyridinyl)methyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 44629090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).