1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(2,4-dimethoxyphenyl)urea

C31H34ClN5O6 — CID 164900955

About 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(2,4-dimethoxyphenyl)urea

1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(2,4-dimethoxyphenyl)urea (PubChem CID 164900955) has the molecular formula C31H34ClN5O6 and a molecular weight of 608.10 g/mol. Its IUPAC name is 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(2,4-dimethoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(2,4-dimethoxyphenyl)urea
• PubChem CID: 164900955
• Molecular Formula: C31H34ClN5O6
• Molecular Weight: 608.10 g/mol
• Exact Mass: 607.22
• IUPAC Name: 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(2,4-dimethoxyphenyl)urea
• SMILES: COc1ccc(NC(=O)Nc2ccc(Oc3ncnc4cc(OCCCN5CCCC5)c(OC)cc34)cc2Cl)c(OC)c1
• InChI: InChI=1S/C31H34ClN5O6/c1-39-20-7-10-25(27(16-20)40-2)36-31(38)35-24-9-8-21(15-23(24)32)43-30-22-17-28(41-3)29(18-26(22)33-19-34-30)42-14-6-13-37-11-4-5-12-37/h7-10,15-19H,4-6,11-14H2,1-3H3,(H2,35,36,38)
• InChIKey: XWFXAJNJXGILIN-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 116.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.10
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(2,4-dimethoxyphenyl)urea?

The IUPAC name of 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(2,4-dimethoxyphenyl)urea (CID 164900955) is 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(2,4-dimethoxyphenyl)urea.

What is the SMILES notation for 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(2,4-dimethoxyphenyl)urea?

The canonical SMILES for 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(2,4-dimethoxyphenyl)urea is COc1ccc(NC(=O)Nc2ccc(Oc3ncnc4cc(OCCCN5CCCC5)c(OC)cc34)cc2Cl)c(OC)c1.

What is the InChIKey of 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(2,4-dimethoxyphenyl)urea?

The InChIKey is XWFXAJNJXGILIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN5O6/c1-39-20-7-10-25(27(16-20)40-2)36-31(38)35-24-9-8-21(15-23(24)32)43-30-22-17-28(41-3)29(18-26(22)33-19-34-30)42-14-6-13-37-11-4-5-12-37/h7-10,15-19H,4-6,11-14H2,1-3H3,(H2,35,36,38).

What are the key properties of 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(2,4-dimethoxyphenyl)urea?

1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(2,4-dimethoxyphenyl)urea has a molecular weight of 608.10 g/mol, XLogP of 6.61, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-(2,4-dimethoxyphenyl)urea is sourced from PubChem (CID 164900955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).