1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]urea

C34H38FN7O5 — CID 20619926

About 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]urea

1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]urea (PubChem CID 20619926) has the molecular formula C34H38FN7O5 and a molecular weight of 643.72 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]urea
• PubChem CID: 20619926
• Molecular Formula: C34H38FN7O5
• Molecular Weight: 643.72 g/mol
• Exact Mass: 643.29
• IUPAC Name: 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]urea
• SMILES: COc1ccc(N(C(=O)Nc2ccc(F)cc2)C(C)c2nc3ccccc3c(=O)n2N2CCN(C(=O)C3CCNC3)CC2)c(OC)c1
• InChI: InChI=1S/C34H38FN7O5/c1-22(41(29-13-12-26(46-2)20-30(29)47-3)34(45)37-25-10-8-24(35)9-11-25)31-38-28-7-5-4-6-27(28)33(44)42(31)40-18-16-39(17-19-40)32(43)23-14-15-36-21-23/h4-13,20,22-23,36H,14-19,21H2,1-3H3,(H,37,45)
• InChIKey: ZXJRIDSEFKQNSW-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 121.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.72
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]urea (CID 20619926) is 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]urea.

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

The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]urea is COc1ccc(N(C(=O)Nc2ccc(F)cc2)C(C)c2nc3ccccc3c(=O)n2N2CCN(C(=O)C3CCNC3)CC2)c(OC)c1.

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

The InChIKey is ZXJRIDSEFKQNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN7O5/c1-22(41(29-13-12-26(46-2)20-30(29)47-3)34(45)37-25-10-8-24(35)9-11-25)31-38-28-7-5-4-6-27(28)33(44)42(31)40-18-16-39(17-19-40)32(43)23-14-15-36-21-23/h4-13,20,22-23,36H,14-19,21H2,1-3H3,(H,37,45).

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

1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]urea has a molecular weight of 643.72 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]urea is sourced from PubChem (CID 20619926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).