4-[8-(1-but-2-ynoylpyrrolidin-2-yl)quinazolin-6-yl]-3-chloro-N-pyridin-2-ylbenzamide

C28H22ClN5O2 — CID 134265178

About 4-[8-(1-but-2-ynoylpyrrolidin-2-yl)quinazolin-6-yl]-3-chloro-N-pyridin-2-ylbenzamide

4-[8-(1-but-2-ynoylpyrrolidin-2-yl)quinazolin-6-yl]-3-chloro-N-pyridin-2-ylbenzamide (PubChem CID 134265178) has the molecular formula C28H22ClN5O2 and a molecular weight of 495.97 g/mol. Its IUPAC name is 4-[8-(1-but-2-ynoylpyrrolidin-2-yl)quinazolin-6-yl]-3-chloro-N-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[8-(1-but-2-ynoylpyrrolidin-2-yl)quinazolin-6-yl]-3-chloro-N-pyridin-2-ylbenzamide
• PubChem CID: 134265178
• Molecular Formula: C28H22ClN5O2
• Molecular Weight: 495.97 g/mol
• Exact Mass: 495.15
• IUPAC Name: 4-[8-(1-but-2-ynoylpyrrolidin-2-yl)quinazolin-6-yl]-3-chloro-N-pyridin-2-ylbenzamide
• SMILES: CC#CC(=O)N1CCCC1c1cc(-c2ccc(C(=O)Nc3ccccn3)cc2Cl)cc2cncnc12
• InChI: InChI=1S/C28H22ClN5O2/c1-2-6-26(35)34-12-5-7-24(34)22-14-19(13-20-16-30-17-32-27(20)22)21-10-9-18(15-23(21)29)28(36)33-25-8-3-4-11-31-25/h3-4,8-11,13-17,24H,5,7,12H2,1H3,(H,31,33,36)
• InChIKey: SZXLGUGFVKLLMR-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 88.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.97
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-(1-but-2-ynoylpyrrolidin-2-yl)quinazolin-6-yl]-3-chloro-N-pyridin-2-ylbenzamide?

The IUPAC name of 4-[8-(1-but-2-ynoylpyrrolidin-2-yl)quinazolin-6-yl]-3-chloro-N-pyridin-2-ylbenzamide (CID 134265178) is 4-[8-(1-but-2-ynoylpyrrolidin-2-yl)quinazolin-6-yl]-3-chloro-N-pyridin-2-ylbenzamide.

What is the SMILES notation for 4-[8-(1-but-2-ynoylpyrrolidin-2-yl)quinazolin-6-yl]-3-chloro-N-pyridin-2-ylbenzamide?

The canonical SMILES for 4-[8-(1-but-2-ynoylpyrrolidin-2-yl)quinazolin-6-yl]-3-chloro-N-pyridin-2-ylbenzamide is CC#CC(=O)N1CCCC1c1cc(-c2ccc(C(=O)Nc3ccccn3)cc2Cl)cc2cncnc12.

What is the InChIKey of 4-[8-(1-but-2-ynoylpyrrolidin-2-yl)quinazolin-6-yl]-3-chloro-N-pyridin-2-ylbenzamide?

The InChIKey is SZXLGUGFVKLLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN5O2/c1-2-6-26(35)34-12-5-7-24(34)22-14-19(13-20-16-30-17-32-27(20)22)21-10-9-18(15-23(21)29)28(36)33-25-8-3-4-11-31-25/h3-4,8-11,13-17,24H,5,7,12H2,1H3,(H,31,33,36).

What are the key properties of 4-[8-(1-but-2-ynoylpyrrolidin-2-yl)quinazolin-6-yl]-3-chloro-N-pyridin-2-ylbenzamide?

4-[8-(1-but-2-ynoylpyrrolidin-2-yl)quinazolin-6-yl]-3-chloro-N-pyridin-2-ylbenzamide has a molecular weight of 495.97 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(1-but-2-ynoylpyrrolidin-2-yl)quinazolin-6-yl]-3-chloro-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 134265178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).