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

C33H38F3N7O5 — CID 158226123

IUPAC1-[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
SMILESCC[C@H](N)C(=O)N1CCN(n2c(C(C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3cc(F)c(F)cc3c2=O)CC1.[H][H]
InChIInChI=1S/C33H36F3N7O5.H2/c1-5-26(37)32(45)40-12-14-41(15-13-40)43-30(39-27-18-25(36)24(35)17-23(27)31(43)44)19(2)42(28-11-10-22(47-3)16-29(28)48-4)33(46)38-21-8-6-20(34)7-9-21;/h6-11,16-19,26H,5,12-15,37H2,1-4H3,(H,38,46);1H/t19?,26-;/m0./s1
InChIKeyGDUXWCVSKBCCBV-UKBNZDFYSA-N
MW669.71 g/mol
LogP4.39
Rot. Bonds9

About 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

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 (PubChem CID 158226123) has the molecular formula C33H38F3N7O5 and a molecular weight of 669.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID158226123
Molecular FormulaC33H38F3N7O5
Molecular Weight669.71 g/mol
Exact Mass669.29
IUPAC Name1-[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
SMILESCC[C@H](N)C(=O)N1CCN(n2c(C(C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3cc(F)c(F)cc3c2=O)CC1.[H][H]
InChIInChI=1S/C33H36F3N7O5.H2/c1-5-26(37)32(45)40-12-14-41(15-13-40)43-30(39-27-18-25(36)24(35)17-23(27)31(43)44)19(2)42(28-11-10-22(47-3)16-29(28)48-4)33(46)38-21-8-6-20(34)7-9-21;/h6-11,16-19,26H,5,12-15,37H2,1-4H3,(H,38,46);1H/t19?,26-;/m0./s1
InChIKeyGDUXWCVSKBCCBV-UKBNZDFYSA-N
XLogP4.39
TPSA135.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.71
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](N)C(=O)N1CCN(n2c(C(C)N(C(=O)Nc3ccc(F)cc3)c3ccc(OC)cc3OC)nc3cc(F)c(F)cc3c2=O)CC1.[H][H].
What is the InChIKey of 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?
The InChIKey is GDUXWCVSKBCCBV-UKBNZDFYSA-N. The full InChI is InChI=1S/C33H36F3N7O5.H2/c1-5-26(37)32(45)40-12-14-41(15-13-40)43-30(39-27-18-25(36)24(35)17-23(27)31(43)44)19(2)42(28-11-10-22(47-3)16-29(28)48-4)33(46)38-21-8-6-20(34)7-9-21;/h6-11,16-19,26H,5,12-15,37H2,1-4H3,(H,38,46);1H/t19?,26-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 669.71 g/mol, XLogP of 4.39, 9 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-aminobutanoyl]piperazin-1-yl]-6,7-difluoro-4-oxoquinazolin-2-yl]ethyl]-1-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)urea;molecular hydrogen is sourced from PubChem (CID 158226123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).