3-chloro-N-[5-[[6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-2-pyridinyl]benzamide

C30H33ClN6O3 — CID 69307444

About 3-chloro-N-[5-[[6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-2-pyridinyl]benzamide

3-chloro-N-[5-[[6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-2-pyridinyl]benzamide (PubChem CID 69307444) has the molecular formula C30H33ClN6O3 and a molecular weight of 561.09 g/mol. Its IUPAC name is 3-chloro-N-[5-[[6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[5-[[6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-2-pyridinyl]benzamide
• PubChem CID: 69307444
• Molecular Formula: C30H33ClN6O3
• Molecular Weight: 561.09 g/mol
• Exact Mass: 560.23
• IUPAC Name: 3-chloro-N-[5-[[6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-2-pyridinyl]benzamide
• SMILES: COc1cc2c(Nc3ccc(NC(=O)c4cccc(Cl)c4)nc3)ncnc2cc1OCCCN1CCCCC1C
• InChI: InChI=1S/C30H33ClN6O3/c1-20-7-3-4-12-37(20)13-6-14-40-27-17-25-24(16-26(27)39-2)29(34-19-33-25)35-23-10-11-28(32-18-23)36-30(38)21-8-5-9-22(31)15-21/h5,8-11,15-20H,3-4,6-7,12-14H2,1-2H3,(H,32,36,38)(H,33,34,35)
• InChIKey: SVHSCAUSRLHWTN-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 101.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.09
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-[[6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-2-pyridinyl]benzamide?

The IUPAC name of 3-chloro-N-[5-[[6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-2-pyridinyl]benzamide (CID 69307444) is 3-chloro-N-[5-[[6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-2-pyridinyl]benzamide.

What is the SMILES notation for 3-chloro-N-[5-[[6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-2-pyridinyl]benzamide?

The canonical SMILES for 3-chloro-N-[5-[[6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-2-pyridinyl]benzamide is COc1cc2c(Nc3ccc(NC(=O)c4cccc(Cl)c4)nc3)ncnc2cc1OCCCN1CCCCC1C.

What is the InChIKey of 3-chloro-N-[5-[[6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-2-pyridinyl]benzamide?

The InChIKey is SVHSCAUSRLHWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN6O3/c1-20-7-3-4-12-37(20)13-6-14-40-27-17-25-24(16-26(27)39-2)29(34-19-33-25)35-23-10-11-28(32-18-23)36-30(38)21-8-5-9-22(31)15-21/h5,8-11,15-20H,3-4,6-7,12-14H2,1-2H3,(H,32,36,38)(H,33,34,35).

What are the key properties of 3-chloro-N-[5-[[6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-2-pyridinyl]benzamide?

3-chloro-N-[5-[[6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-2-pyridinyl]benzamide has a molecular weight of 561.09 g/mol, XLogP of 6.33, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[5-[[6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]amino]-2-pyridinyl]benzamide is sourced from PubChem (CID 69307444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).