3-chloro-N-(4-cyano-2-pyridinyl)-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzamide

C30H19ClN6O2 — CID 134264940

About 3-chloro-N-(4-cyano-2-pyridinyl)-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzamide

3-chloro-N-(4-cyano-2-pyridinyl)-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzamide (PubChem CID 134264940) has the molecular formula C30H19ClN6O2 and a molecular weight of 530.98 g/mol. Its IUPAC name is 3-chloro-N-(4-cyano-2-pyridinyl)-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-(4-cyano-2-pyridinyl)-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzamide
• PubChem CID: 134264940
• Molecular Formula: C30H19ClN6O2
• Molecular Weight: 530.98 g/mol
• Exact Mass: 530.13
• IUPAC Name: 3-chloro-N-(4-cyano-2-pyridinyl)-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzamide
• SMILES: C=CC(=O)Nc1cccc(-c2cc(-c3ccc(C(=O)Nc4cc(C#N)ccn4)cc3Cl)cc3cncnc23)c1
• InChI: InChI=1S/C30H19ClN6O2/c1-2-28(38)36-23-5-3-4-19(12-23)25-13-21(11-22-16-33-17-35-29(22)25)24-7-6-20(14-26(24)31)30(39)37-27-10-18(15-32)8-9-34-27/h2-14,16-17H,1H2,(H,36,38)(H,34,37,39)
• InChIKey: KMSAIMKVPWFTMX-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 120.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.98
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-cyano-2-pyridinyl)-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzamide?

The IUPAC name of 3-chloro-N-(4-cyano-2-pyridinyl)-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzamide (CID 134264940) is 3-chloro-N-(4-cyano-2-pyridinyl)-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzamide.

What is the SMILES notation for 3-chloro-N-(4-cyano-2-pyridinyl)-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzamide?

The canonical SMILES for 3-chloro-N-(4-cyano-2-pyridinyl)-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzamide is C=CC(=O)Nc1cccc(-c2cc(-c3ccc(C(=O)Nc4cc(C#N)ccn4)cc3Cl)cc3cncnc23)c1.

What is the InChIKey of 3-chloro-N-(4-cyano-2-pyridinyl)-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzamide?

The InChIKey is KMSAIMKVPWFTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19ClN6O2/c1-2-28(38)36-23-5-3-4-19(12-23)25-13-21(11-22-16-33-17-35-29(22)25)24-7-6-20(14-26(24)31)30(39)37-27-10-18(15-32)8-9-34-27/h2-14,16-17H,1H2,(H,36,38)(H,34,37,39).

What are the key properties of 3-chloro-N-(4-cyano-2-pyridinyl)-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzamide?

3-chloro-N-(4-cyano-2-pyridinyl)-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzamide has a molecular weight of 530.98 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-(4-cyano-2-pyridinyl)-4-[8-[3-(prop-2-enoylamino)phenyl]quinazolin-6-yl]benzamide is sourced from PubChem (CID 134264940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).