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

C32H37ClFN7O5 — CID 161077078

IUPAC1-[1-[3-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]-6-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea;molecular hydrogen
SMILESCOc1ccc(N(C(=O)Nc2ccc(F)cc2)C(C)c2nc3ccc(Cl)cc3c(=O)n2N2CCN(C(=O)[C@H](C)N)CC2)c(OC)c1.[H][H]
InChIInChI=1S/C32H35ClFN7O5.H2/c1-19(35)30(42)38-13-15-39(16-14-38)41-29(37-26-11-5-21(33)17-25(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);1H/t19-,20?;/m0./s1
InChIKeyUFKNBRJVOWXKMM-CQLADDOKSA-N
MW654.14 g/mol
LogP4.38
Rot. Bonds8

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

1-[1-[3-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]-6-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea;molecular hydrogen (PubChem CID 161077078) has the molecular formula C32H37ClFN7O5 and a molecular weight of 654.14 g/mol. Its IUPAC name is 1-[1-[3-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]-6-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea;molecular hydrogen.

Molecular Properties

Compound Name1-[1-[3-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]-6-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea;molecular hydrogen
PubChem CID161077078
Molecular FormulaC32H37ClFN7O5
Molecular Weight654.14 g/mol
Exact Mass653.25
IUPAC Name1-[1-[3-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]-6-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea;molecular hydrogen
SMILESCOc1ccc(N(C(=O)Nc2ccc(F)cc2)C(C)c2nc3ccc(Cl)cc3c(=O)n2N2CCN(C(=O)[C@H](C)N)CC2)c(OC)c1.[H][H]
InChIInChI=1S/C32H35ClFN7O5.H2/c1-19(35)30(42)38-13-15-39(16-14-38)41-29(37-26-11-5-21(33)17-25(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);1H/t19-,20?;/m0./s1
InChIKeyUFKNBRJVOWXKMM-CQLADDOKSA-N
XLogP4.38
TPSA135.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.14
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[1-[3-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]-6-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea;molecular hydrogen with MolForge

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Related Compounds

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
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
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
methyl N-[1-[4-[6-chloro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate;molecular hydrogen
CID 159370455
1-[1-[3-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-6,7-difluoro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea;molecular hydrogen
CID 158226123
1-[1-[3-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-7-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea;molecular hydrogen
CID 159310475
1-[1-[7-chloro-3-(4-methylpiperazin-1-yl)-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
CID 10257924
methyl N-[(2R)-1-[4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate;molecular hydrogen
CID 159243276
methyl N-[(2R)-1-[4-[6,7-difluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 59122426
1-[1-[3-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-7-fluoro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
CID 59122416
N-[1-[4-[7-chloro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-3-hydroxy-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
CID 20619999
methyl N-[(2S)-1-[4-[6,7-difluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-1-oxobutan-2-yl]carbamate
CID 59122424

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]-6-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea;molecular hydrogen?
The IUPAC name of 1-[1-[3-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]-6-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea;molecular hydrogen (CID 161077078) is 1-[1-[3-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]-6-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea;molecular hydrogen.
What is the SMILES notation for 1-[1-[3-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]-6-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea;molecular hydrogen?
The canonical SMILES for 1-[1-[3-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]-6-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea;molecular hydrogen is COc1ccc(N(C(=O)Nc2ccc(F)cc2)C(C)c2nc3ccc(Cl)cc3c(=O)n2N2CCN(C(=O)[C@H](C)N)CC2)c(OC)c1.[H][H].
What is the InChIKey of 1-[1-[3-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]-6-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea;molecular hydrogen?
The InChIKey is UFKNBRJVOWXKMM-CQLADDOKSA-N. The full InChI is InChI=1S/C32H35ClFN7O5.H2/c1-19(35)30(42)38-13-15-39(16-14-38)41-29(37-26-11-5-21(33)17-25(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);1H/t19-,20?;/m0./s1.
What are the key properties of 1-[1-[3-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]-6-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea;molecular hydrogen?
1-[1-[3-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]-6-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea;molecular hydrogen has a molecular weight of 654.14 g/mol, XLogP of 4.38, 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-[(2S)-2-aminopropanoyl]piperazin-1-yl]-6-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea;molecular hydrogen is sourced from PubChem (CID 161077078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).