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

C34H37ClFN7O5 — CID 20619908

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

1-[1-[7-chloro-4-oxo-3-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea (PubChem CID 20619908) has the molecular formula C34H37ClFN7O5 and a molecular weight of 678.17 g/mol. Its IUPAC name is 1-[1-[7-chloro-4-oxo-3-[4-(pyrrolidine-2-carbonyl)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-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
• PubChem CID: 20619908
• Molecular Formula: C34H37ClFN7O5
• Molecular Weight: 678.17 g/mol
• Exact Mass: 677.25
• IUPAC Name: 1-[1-[7-chloro-4-oxo-3-[4-(pyrrolidine-2-carbonyl)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)C3CCCN3)CC2)c(OC)c1
• InChI: InChI=1S/C34H37ClFN7O5/c1-21(42(29-13-11-25(47-2)20-30(29)48-3)34(46)38-24-9-7-23(36)8-10-24)31-39-28-19-22(35)6-12-26(28)32(44)43(31)41-17-15-40(16-18-41)33(45)27-5-4-14-37-27/h6-13,19-21,27,37H,4-5,14-18H2,1-3H3,(H,38,46)
• InChIKey: NWJDXQMHIJBOLL-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 121.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.17
LogP ≤ 5	4.54
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-(pyrrolidine-2-carbonyl)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-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea (CID 20619908) is 1-[1-[7-chloro-4-oxo-3-[4-(pyrrolidine-2-carbonyl)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-(pyrrolidine-2-carbonyl)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-(pyrrolidine-2-carbonyl)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)C3CCCN3)CC2)c(OC)c1.

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

The InChIKey is NWJDXQMHIJBOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClFN7O5/c1-21(42(29-13-11-25(47-2)20-30(29)48-3)34(46)38-24-9-7-23(36)8-10-24)31-39-28-19-22(35)6-12-26(28)32(44)43(31)41-17-15-40(16-18-41)33(45)27-5-4-14-37-27/h6-13,19-21,27,37H,4-5,14-18H2,1-3H3,(H,38,46).

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

1-[1-[7-chloro-4-oxo-3-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea has a molecular weight of 678.17 g/mol, XLogP of 4.54, 8 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-(pyrrolidine-2-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea is sourced from PubChem (CID 20619908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).