1-[1-[3-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-6-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea

C33H37ClFN7O5 — CID 59122474

About 1-[1-[3-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-6-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea

1-[1-[3-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-6-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea (PubChem CID 59122474) has the molecular formula C33H37ClFN7O5 and a molecular weight of 666.15 g/mol. Its IUPAC name is 1-[1-[3-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-6-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[3-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-6-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
• PubChem CID: 59122474
• Molecular Formula: C33H37ClFN7O5
• Molecular Weight: 666.15 g/mol
• Exact Mass: 665.25
• IUPAC Name: 1-[1-[3-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-6-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
• SMILES: CC[C@H](N)C(=O)N1CCN(n2c(C(C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3ccc(Cl)cc3c2=O)CC1
• InChI: InChI=1S/C33H37ClFN7O5/c1-5-26(36)32(44)39-14-16-40(17-15-39)42-30(38-27-12-6-21(34)18-25(27)31(42)43)20(2)41(28-13-11-24(46-3)19-29(28)47-4)33(45)37-23-9-7-22(35)8-10-23/h6-13,18-20,26H,5,14-17,36H2,1-4H3,(H,37,45)/t20?,26-/m0/s1
• InChIKey: RRWZDNVYNMTEDF-GHZUAHJPSA-N
• XLogP: 4.52
• TPSA: 135.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.15
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-6-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea?

The IUPAC name of 1-[1-[3-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-6-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea (CID 59122474) is 1-[1-[3-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-6-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea.

What is the SMILES notation for 1-[1-[3-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-6-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea?

The canonical SMILES for 1-[1-[3-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-6-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea is CC[C@H](N)C(=O)N1CCN(n2c(C(C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3ccc(Cl)cc3c2=O)CC1.

What is the InChIKey of 1-[1-[3-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-6-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea?

The InChIKey is RRWZDNVYNMTEDF-GHZUAHJPSA-N. The full InChI is InChI=1S/C33H37ClFN7O5/c1-5-26(36)32(44)39-14-16-40(17-15-39)42-30(38-27-12-6-21(34)18-25(27)31(42)43)20(2)41(28-13-11-24(46-3)19-29(28)47-4)33(45)37-23-9-7-22(35)8-10-23/h6-13,18-20,26H,5,14-17,36H2,1-4H3,(H,37,45)/t20?,26-/m0/s1.

What are the key properties of 1-[1-[3-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-6-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea?

1-[1-[3-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-6-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea has a molecular weight of 666.15 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-6-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea is sourced from PubChem (CID 59122474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).