1-[1-[7-chloro-4-oxo-3-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]quinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea

C35H39ClFN7O5 — CID 20619906

About 1-[1-[7-chloro-4-oxo-3-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]quinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea

1-[1-[7-chloro-4-oxo-3-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]quinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea (PubChem CID 20619906) has the molecular formula C35H39ClFN7O5 and a molecular weight of 692.19 g/mol. Its IUPAC name is 1-[1-[7-chloro-4-oxo-3-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]quinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[7-chloro-4-oxo-3-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]quinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
• PubChem CID: 20619906
• Molecular Formula: C35H39ClFN7O5
• Molecular Weight: 692.19 g/mol
• Exact Mass: 691.27
• IUPAC Name: 1-[1-[7-chloro-4-oxo-3-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]quinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
• SMILES: COc1ccc(N(C(=O)Nc2ccc(F)cc2)C(C)c2nc3cc(Cl)ccc3c(=O)n2N2CCN(C(=O)CC3CCCN3)CC2)c(OC)c1
• InChI: InChI=1S/C35H39ClFN7O5/c1-22(43(30-13-11-27(48-2)21-31(30)49-3)35(47)39-25-9-7-24(37)8-10-25)33-40-29-19-23(36)6-12-28(29)34(46)44(33)42-17-15-41(16-18-42)32(45)20-26-5-4-14-38-26/h6-13,19,21-22,26,38H,4-5,14-18,20H2,1-3H3,(H,39,47)
• InChIKey: FYVAYCUZODWHPY-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 121.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.19
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[1-[7-chloro-4-oxo-3-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]quinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea?

The IUPAC name of 1-[1-[7-chloro-4-oxo-3-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]quinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea (CID 20619906) is 1-[1-[7-chloro-4-oxo-3-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]quinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea.

What is the SMILES notation for 1-[1-[7-chloro-4-oxo-3-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]quinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea?

The canonical SMILES for 1-[1-[7-chloro-4-oxo-3-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]quinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea is COc1ccc(N(C(=O)Nc2ccc(F)cc2)C(C)c2nc3cc(Cl)ccc3c(=O)n2N2CCN(C(=O)CC3CCCN3)CC2)c(OC)c1.

What is the InChIKey of 1-[1-[7-chloro-4-oxo-3-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]quinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea?

The InChIKey is FYVAYCUZODWHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClFN7O5/c1-22(43(30-13-11-27(48-2)21-31(30)49-3)35(47)39-25-9-7-24(37)8-10-25)33-40-29-19-23(36)6-12-28(29)34(46)44(33)42-17-15-41(16-18-42)32(45)20-26-5-4-14-38-26/h6-13,19,21-22,26,38H,4-5,14-18,20H2,1-3H3,(H,39,47).

What are the key properties of 1-[1-[7-chloro-4-oxo-3-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]quinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea?

1-[1-[7-chloro-4-oxo-3-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]quinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea has a molecular weight of 692.19 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[7-chloro-4-oxo-3-[4-(2-pyrrolidin-2-ylacetyl)piperazin-1-yl]quinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea is sourced from PubChem (CID 20619906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).