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

C32H35ClFN7O5 — CID 20619887

IUPAC1-[1-[3-[4-(2-aminopropanoyl)piperazin-1-yl]-7-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
SMILESCOc1ccc(N(C(=O)Nc2ccc(F)cc2)C(C)c2nc3cc(Cl)ccc3c(=O)n2N2CCN(C(=O)C(C)N)CC2)c(OC)c1
InChIInChI=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)
InChIKeyPBZZUTILYXLFDQ-UHFFFAOYSA-N
MW652.13 g/mol
LogP4.13
Rot. Bonds8

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

1-[1-[3-[4-(2-aminopropanoyl)piperazin-1-yl]-7-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea (PubChem CID 20619887) has the molecular formula C32H35ClFN7O5 and a molecular weight of 652.13 g/mol. Its IUPAC name is 1-[1-[3-[4-(2-aminopropanoyl)piperazin-1-yl]-7-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[1-[3-[4-(2-aminopropanoyl)piperazin-1-yl]-7-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
PubChem CID20619887
Molecular FormulaC32H35ClFN7O5
Molecular Weight652.13 g/mol
Exact Mass651.24
IUPAC Name1-[1-[3-[4-(2-aminopropanoyl)piperazin-1-yl]-7-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
SMILESCOc1ccc(N(C(=O)Nc2ccc(F)cc2)C(C)c2nc3cc(Cl)ccc3c(=O)n2N2CCN(C(=O)C(C)N)CC2)c(OC)c1
InChIInChI=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)
InChIKeyPBZZUTILYXLFDQ-UHFFFAOYSA-N
XLogP4.13
TPSA135.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.13
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[4-(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-[1-[3-[4-(2-aminopropanoyl)piperazin-1-yl]-7-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea (CID 20619887) is 1-[1-[3-[4-(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-[1-[3-[4-(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-[1-[3-[4-(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(C)c2nc3cc(Cl)ccc3c(=O)n2N2CCN(C(=O)C(C)N)CC2)c(OC)c1.
What is the InChIKey of 1-[1-[3-[4-(2-aminopropanoyl)piperazin-1-yl]-7-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea?
The InChIKey is PBZZUTILYXLFDQ-UHFFFAOYSA-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).
What are the key properties of 1-[1-[3-[4-(2-aminopropanoyl)piperazin-1-yl]-7-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea?
1-[1-[3-[4-(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-[1-[3-[4-(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 20619887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).