1-[2-chloro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]-3-phenylurea

C30H34ClN7O3 — CID 134152440

About 1-[2-chloro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]-3-phenylurea

1-[2-chloro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]-3-phenylurea (PubChem CID 134152440) has the molecular formula C30H34ClN7O3 and a molecular weight of 576.10 g/mol. Its IUPAC name is 1-[2-chloro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]-3-phenylurea
• PubChem CID: 134152440
• Molecular Formula: C30H34ClN7O3
• Molecular Weight: 576.10 g/mol
• Exact Mass: 575.24
• IUPAC Name: 1-[2-chloro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]-3-phenylurea
• SMILES: COc1cc2c(Nc3ccc(NC(=O)Nc4ccccc4)c(Cl)c3)ncnc2cc1OCCCN1CCN(C)CC1
• InChI: InChI=1S/C30H34ClN7O3/c1-37-12-14-38(15-13-37)11-6-16-41-28-19-26-23(18-27(28)40-2)29(33-20-32-26)34-22-9-10-25(24(31)17-22)36-30(39)35-21-7-4-3-5-8-21/h3-5,7-10,17-20H,6,11-16H2,1-2H3,(H,32,33,34)(H2,35,36,39)
• InChIKey: HQHBKFFDVBPVBM-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 103.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.10
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
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 1-[2-chloro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]-3-phenylurea?

The IUPAC name of 1-[2-chloro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]-3-phenylurea (CID 134152440) is 1-[2-chloro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]-3-phenylurea.

What is the SMILES notation for 1-[2-chloro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]-3-phenylurea?

The canonical SMILES for 1-[2-chloro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]-3-phenylurea is COc1cc2c(Nc3ccc(NC(=O)Nc4ccccc4)c(Cl)c3)ncnc2cc1OCCCN1CCN(C)CC1.

What is the InChIKey of 1-[2-chloro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]-3-phenylurea?

The InChIKey is HQHBKFFDVBPVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN7O3/c1-37-12-14-38(15-13-37)11-6-16-41-28-19-26-23(18-27(28)40-2)29(33-20-32-26)34-22-9-10-25(24(31)17-22)36-30(39)35-21-7-4-3-5-8-21/h3-5,7-10,17-20H,6,11-16H2,1-2H3,(H,32,33,34)(H2,35,36,39).

What are the key properties of 1-[2-chloro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]-3-phenylurea?

1-[2-chloro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]-3-phenylurea has a molecular weight of 576.10 g/mol, XLogP of 5.70, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-yl]amino]phenyl]-3-phenylurea is sourced from PubChem (CID 134152440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).