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

C34H42FN7O7 — CID 159243276

IUPACmethyl 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
SMILESCOC(=O)N[C@H](C)C(=O)N1CCN(n2c(C(C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3ccccc3c2=O)CC1.[H][H].[H][H]
InChIInChI=1S/C34H38FN7O7.2H2/c1-21(36-34(46)49-5)31(43)39-16-18-40(19-17-39)42-30(38-27-9-7-6-8-26(27)32(42)44)22(2)41(28-15-14-25(47-3)20-29(28)48-4)33(45)37-24-12-10-23(35)11-13-24;;/h6-15,20-22H,16-19H2,1-5H3,(H,36,46)(H,37,45);2*1H/t21-,22?;;/m1../s1
InChIKeyKUJABAKIKSXMRV-JNCSYTHGSA-N
MW679.75 g/mol
LogP4.37
Rot. Bonds9

About 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

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 (PubChem CID 159243276) has the molecular formula C34H42FN7O7 and a molecular weight of 679.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID159243276
Molecular FormulaC34H42FN7O7
Molecular Weight679.75 g/mol
Exact Mass679.31
IUPAC Namemethyl 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
SMILESCOC(=O)N[C@H](C)C(=O)N1CCN(n2c(C(C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3ccccc3c2=O)CC1.[H][H].[H][H]
InChIInChI=1S/C34H38FN7O7.2H2/c1-21(36-34(46)49-5)31(43)39-16-18-40(19-17-39)42-30(38-27-9-7-6-8-26(27)32(42)44)22(2)41(28-15-14-25(47-3)20-29(28)48-4)33(45)37-24-12-10-23(35)11-13-24;;/h6-15,20-22H,16-19H2,1-5H3,(H,36,46)(H,37,45);2*1H/t21-,22?;;/m1../s1
InChIKeyKUJABAKIKSXMRV-JNCSYTHGSA-N
XLogP4.37
TPSA147.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.75
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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-(2-amino-2-methylpropanoyl)piperazin-1-yl]-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea
CID 20619873
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
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
2,2-difluoro-N-[(2S)-1-[4-[2-[1-[N-[(4-fluorophenyl)carbamoyl]-2,4-dimethoxyanilino]ethyl]-4-oxoquinazolin-3-yl]piperazin-1-yl]-4-methylsulfonyl-1-oxobutan-2-yl]acetamide;molecular hydrogen
CID 158500458
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
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N[C@H](C)C(=O)N1CCN(n2c(C(C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3ccccc3c2=O)CC1.[H][H].[H][H].
What is the InChIKey of 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?
The InChIKey is KUJABAKIKSXMRV-JNCSYTHGSA-N. The full InChI is InChI=1S/C34H38FN7O7.2H2/c1-21(36-34(46)49-5)31(43)39-16-18-40(19-17-39)42-30(38-27-9-7-6-8-26(27)32(42)44)22(2)41(28-15-14-25(47-3)20-29(28)48-4)33(45)37-24-12-10-23(35)11-13-24;;/h6-15,20-22H,16-19H2,1-5H3,(H,36,46)(H,37,45);2*1H/t21-,22?;;/m1../s1.
What are the key properties of 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?
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 has a molecular weight of 679.75 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159243276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).