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

C30H29ClF3N5O4 — CID 164900961

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

1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 164900961) has the molecular formula C30H29ClF3N5O4 and a molecular weight of 616.04 g/mol. Its IUPAC name is 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 164900961
• Molecular Formula: C30H29ClF3N5O4
• Molecular Weight: 616.04 g/mol
• Exact Mass: 615.19
• IUPAC Name: 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: COc1cc2c(Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C30H29ClF3N5O4/c1-41-26-16-22-25(17-27(26)42-14-4-13-39-11-2-3-12-39)35-18-36-28(22)43-21-9-10-24(23(31)15-21)38-29(40)37-20-7-5-19(6-8-20)30(32,33)34/h5-10,15-18H,2-4,11-14H2,1H3,(H2,37,38,40)
• InChIKey: HPTVZCOLBBFDMI-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 97.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.04
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 164900961) is 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea is COc1cc2c(Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1.

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

The InChIKey is HPTVZCOLBBFDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF3N5O4/c1-41-26-16-22-25(17-27(26)42-14-4-13-39-11-2-3-12-39)35-18-36-28(22)43-21-9-10-24(23(31)15-21)38-29(40)37-20-7-5-19(6-8-20)30(32,33)34/h5-10,15-18H,2-4,11-14H2,1H3,(H2,37,38,40).

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

1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 616.04 g/mol, XLogP of 7.61, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 164900961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).