3-chloro-N-(4-cyclopropyl-2-pyridinyl)-4-[8-(1-prop-2-enoylpyrrolidin-3-yl)quinazolin-6-yl]benzamide

C30H26ClN5O2 — CID 134265192

About 3-chloro-N-(4-cyclopropyl-2-pyridinyl)-4-[8-(1-prop-2-enoylpyrrolidin-3-yl)quinazolin-6-yl]benzamide

3-chloro-N-(4-cyclopropyl-2-pyridinyl)-4-[8-(1-prop-2-enoylpyrrolidin-3-yl)quinazolin-6-yl]benzamide (PubChem CID 134265192) has the molecular formula C30H26ClN5O2 and a molecular weight of 524.02 g/mol. Its IUPAC name is 3-chloro-N-(4-cyclopropyl-2-pyridinyl)-4-[8-(1-prop-2-enoylpyrrolidin-3-yl)quinazolin-6-yl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-(4-cyclopropyl-2-pyridinyl)-4-[8-(1-prop-2-enoylpyrrolidin-3-yl)quinazolin-6-yl]benzamide
• PubChem CID: 134265192
• Molecular Formula: C30H26ClN5O2
• Molecular Weight: 524.02 g/mol
• Exact Mass: 523.18
• IUPAC Name: 3-chloro-N-(4-cyclopropyl-2-pyridinyl)-4-[8-(1-prop-2-enoylpyrrolidin-3-yl)quinazolin-6-yl]benzamide
• SMILES: C=CC(=O)N1CCC(c2cc(-c3ccc(C(=O)Nc4cc(C5CC5)ccn4)cc3Cl)cc3cncnc23)C1
• InChI: InChI=1S/C30H26ClN5O2/c1-2-28(37)36-10-8-21(16-36)25-12-22(11-23-15-32-17-34-29(23)25)24-6-5-20(13-26(24)31)30(38)35-27-14-19(7-9-33-27)18-3-4-18/h2,5-7,9,11-15,17-18,21H,1,3-4,8,10,16H2,(H,33,35,38)
• InChIKey: XBVDPKZRPOEDEZ-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 88.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.02
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-cyclopropyl-2-pyridinyl)-4-[8-(1-prop-2-enoylpyrrolidin-3-yl)quinazolin-6-yl]benzamide?

The IUPAC name of 3-chloro-N-(4-cyclopropyl-2-pyridinyl)-4-[8-(1-prop-2-enoylpyrrolidin-3-yl)quinazolin-6-yl]benzamide (CID 134265192) is 3-chloro-N-(4-cyclopropyl-2-pyridinyl)-4-[8-(1-prop-2-enoylpyrrolidin-3-yl)quinazolin-6-yl]benzamide.

What is the SMILES notation for 3-chloro-N-(4-cyclopropyl-2-pyridinyl)-4-[8-(1-prop-2-enoylpyrrolidin-3-yl)quinazolin-6-yl]benzamide?

The canonical SMILES for 3-chloro-N-(4-cyclopropyl-2-pyridinyl)-4-[8-(1-prop-2-enoylpyrrolidin-3-yl)quinazolin-6-yl]benzamide is C=CC(=O)N1CCC(c2cc(-c3ccc(C(=O)Nc4cc(C5CC5)ccn4)cc3Cl)cc3cncnc23)C1.

What is the InChIKey of 3-chloro-N-(4-cyclopropyl-2-pyridinyl)-4-[8-(1-prop-2-enoylpyrrolidin-3-yl)quinazolin-6-yl]benzamide?

The InChIKey is XBVDPKZRPOEDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN5O2/c1-2-28(37)36-10-8-21(16-36)25-12-22(11-23-15-32-17-34-29(23)25)24-6-5-20(13-26(24)31)30(38)35-27-14-19(7-9-33-27)18-3-4-18/h2,5-7,9,11-15,17-18,21H,1,3-4,8,10,16H2,(H,33,35,38).

What are the key properties of 3-chloro-N-(4-cyclopropyl-2-pyridinyl)-4-[8-(1-prop-2-enoylpyrrolidin-3-yl)quinazolin-6-yl]benzamide?

3-chloro-N-(4-cyclopropyl-2-pyridinyl)-4-[8-(1-prop-2-enoylpyrrolidin-3-yl)quinazolin-6-yl]benzamide has a molecular weight of 524.02 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-(4-cyclopropyl-2-pyridinyl)-4-[8-(1-prop-2-enoylpyrrolidin-3-yl)quinazolin-6-yl]benzamide is sourced from PubChem (CID 134265192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).