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

C33H39ClFN7O5 — CID 159310475

IUPAC1-[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
SMILESCOc1ccc(N(C(=O)Nc2ccc(F)cc2)C(C)c2nc3cc(Cl)ccc3c(=O)n2N2CCN(C(=O)C(C)(C)N)CC2)c(OC)c1.[H][H]
InChIInChI=1S/C33H37ClFN7O5.H2/c1-20(41(27-13-11-24(46-4)19-28(27)47-5)32(45)37-23-9-7-22(35)8-10-23)29-38-26-18-21(34)6-12-25(26)30(43)42(29)40-16-14-39(15-17-40)31(44)33(2,3)36;/h6-13,18-20H,14-17,36H2,1-5H3,(H,37,45);1H
InChIKeyLCLXODSXFLOSBF-UHFFFAOYSA-N
MW668.17 g/mol
LogP4.77
Rot. Bonds8

About 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

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 (PubChem CID 159310475) has the molecular formula C33H39ClFN7O5 and a molecular weight of 668.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID159310475
Molecular FormulaC33H39ClFN7O5
Molecular Weight668.17 g/mol
Exact Mass667.27
IUPAC Name1-[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
SMILESCOc1ccc(N(C(=O)Nc2ccc(F)cc2)C(C)c2nc3cc(Cl)ccc3c(=O)n2N2CCN(C(=O)C(C)(C)N)CC2)c(OC)c1.[H][H]
InChIInChI=1S/C33H37ClFN7O5.H2/c1-20(41(27-13-11-24(46-4)19-28(27)47-5)32(45)37-23-9-7-22(35)8-10-23)29-38-26-18-21(34)6-12-25(26)30(43)42(29)40-16-14-39(15-17-40)31(44)33(2,3)36;/h6-13,18-20H,14-17,36H2,1-5H3,(H,37,45);1H
InChIKeyLCLXODSXFLOSBF-UHFFFAOYSA-N
XLogP4.77
TPSA135.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.17
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(N(C(=O)Nc2ccc(F)cc2)C(C)c2nc3cc(Cl)ccc3c(=O)n2N2CCN(C(=O)C(C)(C)N)CC2)c(OC)c1.[H][H].
What is the InChIKey of 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?
The InChIKey is LCLXODSXFLOSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClFN7O5.H2/c1-20(41(27-13-11-24(46-4)19-28(27)47-5)32(45)37-23-9-7-22(35)8-10-23)29-38-26-18-21(34)6-12-25(26)30(43)42(29)40-16-14-39(15-17-40)31(44)33(2,3)36;/h6-13,18-20H,14-17,36H2,1-5H3,(H,37,45);1H.
What are the key properties of 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?
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 has a molecular weight of 668.17 g/mol, XLogP of 4.77, 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]-7-chloro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea;molecular hydrogen is sourced from PubChem (CID 159310475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).