1-[(1S)-1-[3-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]-7-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea

C32H35ClFN7O5 — CID 59122483

About 1-[(1S)-1-[3-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]-7-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea

1-[(1S)-1-[3-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]-7-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea (PubChem CID 59122483) has the molecular formula C32H35ClFN7O5 and a molecular weight of 652.13 g/mol. Its IUPAC name is 1-[(1S)-1-[3-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]-7-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[(1S)-1-[3-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]-7-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
• PubChem CID: 59122483
• Molecular Formula: C32H35ClFN7O5
• Molecular Weight: 652.13 g/mol
• Exact Mass: 651.24
• IUPAC Name: 1-[(1S)-1-[3-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]-7-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
• SMILES: COc1ccc(N(C(=O)Nc2ccc(F)cc2)[C@@H](C)c2nc3cc(Cl)ccc3c(=O)n2N2CCN(C(=O)[C@H](C)N)CC2)c(OC)c1
• InChI: InChI=1S/C32H35ClFN7O5/c1-19(35)30(42)38-13-15-39(16-14-38)41-29(37-26-17-21(33)5-11-25(26)31(41)43)20(2)40(27-12-10-24(45-3)18-28(27)46-4)32(44)36-23-8-6-22(34)7-9-23/h5-12,17-20H,13-16,35H2,1-4H3,(H,36,44)/t19-,20-/m0/s1
• InChIKey: PBZZUTILYXLFDQ-PMACEKPBSA-N
• XLogP: 4.13
• TPSA: 135.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.13
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[3-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]-7-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea?

The IUPAC name of 1-[(1S)-1-[3-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]-7-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea (CID 59122483) is 1-[(1S)-1-[3-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]-7-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea.

What is the SMILES notation for 1-[(1S)-1-[3-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]-7-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea?

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

What is the InChIKey of 1-[(1S)-1-[3-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]-7-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea?

The InChIKey is PBZZUTILYXLFDQ-PMACEKPBSA-N. The full InChI is InChI=1S/C32H35ClFN7O5/c1-19(35)30(42)38-13-15-39(16-14-38)41-29(37-26-17-21(33)5-11-25(26)31(41)43)20(2)40(27-12-10-24(45-3)18-28(27)46-4)32(44)36-23-8-6-22(34)7-9-23/h5-12,17-20H,13-16,35H2,1-4H3,(H,36,44)/t19-,20-/m0/s1.

What are the key properties of 1-[(1S)-1-[3-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]-7-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea?

1-[(1S)-1-[3-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]-7-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea has a molecular weight of 652.13 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-[3-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]-7-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea is sourced from PubChem (CID 59122483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).