1-[1-[3-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea

C33H38FN7O5 — CID 20619873

IUPAC1-[1-[3-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
SMILESCOc1ccc(N(C(=O)Nc2ccc(F)cc2)C(C)c2nc3ccccc3c(=O)n2N2CCN(C(=O)C(C)(C)N)CC2)c(OC)c1
InChIInChI=1S/C33H38FN7O5/c1-21(40(27-15-14-24(45-4)20-28(27)46-5)32(44)36-23-12-10-22(34)11-13-23)29-37-26-9-7-6-8-25(26)30(42)41(29)39-18-16-38(17-19-39)31(43)33(2,3)35/h6-15,20-21H,16-19,35H2,1-5H3,(H,36,44)
InChIKeyKZZFRRQQEYHVGD-UHFFFAOYSA-N
MW631.71 g/mol
LogP3.87
Rot. Bonds8

About 1-[1-[3-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea

1-[1-[3-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea (PubChem CID 20619873) has the molecular formula C33H38FN7O5 and a molecular weight of 631.71 g/mol. Its IUPAC name is 1-[1-[3-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[1-[3-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
PubChem CID20619873
Molecular FormulaC33H38FN7O5
Molecular Weight631.71 g/mol
Exact Mass631.29
IUPAC Name1-[1-[3-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
SMILESCOc1ccc(N(C(=O)Nc2ccc(F)cc2)C(C)c2nc3ccccc3c(=O)n2N2CCN(C(=O)C(C)(C)N)CC2)c(OC)c1
InChIInChI=1S/C33H38FN7O5/c1-21(40(27-15-14-24(45-4)20-28(27)46-5)32(44)36-23-12-10-22(34)11-13-23)29-37-26-9-7-6-8-25(26)30(42)41(29)39-18-16-38(17-19-39)31(43)33(2,3)35/h6-15,20-21H,16-19,35H2,1-5H3,(H,36,44)
InChIKeyKZZFRRQQEYHVGD-UHFFFAOYSA-N
XLogP3.87
TPSA135.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.71
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

tert-butyl N-[1-[4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
CID 20620006
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-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[3-[4-(morpholine-4-carbonyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]urea
CID 59116905
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
1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-(2-pyridin-1-ium-1-ylacetyl)piperazin-1-yl]quinazolin-2-yl]ethyl]urea chloride
CID 159580551
1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]urea
CID 20619926
methyl N-[1-[4-[7-fluoro-2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamate
CID 20619990
1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-[1-[4-oxo-3-[4-(piperidine-3-carbonyl)piperazin-1-yl]quinazolin-2-yl]ethyl]urea;molecular hydrogen
CID 162001891
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]-7-fluoro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
CID 59122416
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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[1-[3-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea (CID 20619873) is 1-[1-[3-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[1-[3-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[1-[3-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea is COc1ccc(N(C(=O)Nc2ccc(F)cc2)C(C)c2nc3ccccc3c(=O)n2N2CCN(C(=O)C(C)(C)N)CC2)c(OC)c1.
What is the InChIKey of 1-[1-[3-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea?
The InChIKey is KZZFRRQQEYHVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN7O5/c1-21(40(27-15-14-24(45-4)20-28(27)46-5)32(44)36-23-12-10-22(34)11-13-23)29-37-26-9-7-6-8-25(26)30(42)41(29)39-18-16-38(17-19-39)31(43)33(2,3)35/h6-15,20-21H,16-19,35H2,1-5H3,(H,36,44).
What are the key properties of 1-[1-[3-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea?
1-[1-[3-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea has a molecular weight of 631.71 g/mol, XLogP of 3.87, 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-amino-2-methylpropanoyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea is sourced from PubChem (CID 20619873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).