1-(2,4-difluorophenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-(2,4-dimethoxyphenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[(1R,2S)-2-phenylcyclopropyl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea;methane

C143H189F5N28O18 — CID 161191390

IUPAC1-(2,4-difluorophenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-(2,4-dimethoxyphenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[(1R,2S)-2-phenylcyclopropyl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea;methane
SMILESC.COc1ccc(NC(=O)N[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)c(OC)c1.O=C(N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1)N[C@@H]1C[C@H]1c1ccccc1.O=C(Nc1ccc(F)cc1F)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1.O=C(Nc1cccc(C(F)(F)F)c1)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C37H49N7O4.C36H49N7O6.C35H44F3N7O4.C34H43F2N7O4.CH4/c45-34(42-19-15-29(16-20-42)44-25-27-11-5-6-12-31(27)40-37(44)48)24-33(39-36(47)38-32-23-30(32)26-9-3-1-4-10-26)35(46)43-21-13-28(14-22-43)41-17-7-2-8-18-41;1-48-28-10-11-30(32(22-28)49-2)37-35(46)38-31(34(45)42-20-12-26(13-21-42)40-16-6-3-7-17-40)23-33(44)41-18-14-27(15-19-41)43-24-25-8-4-5-9-29(25)39-36(43)47;36-35(37,38)25-8-6-9-26(21-25)39-33(48)40-30(32(47)44-19-11-27(12-20-44)42-15-4-1-5-16-42)22-31(46)43-17-13-28(14-18-43)45-23-24-7-2-3-10-29(24)41-34(45)49;35-24-8-9-29(27(36)20-24)37-33(46)38-30(32(45)42-18-10-25(11-19-42)40-14-4-1-5-15-40)21-31(44)41-16-12-26(13-17-41)43-22-23-6-2-3-7-28(23)39-34(43)47;/h1,3-6,9-12,28-30,32-33H,2,7-8,13-25H2,(H,40,48)(H2,38,39,47);4-5,8-11,22,26-27,31H,3,6-7,12-21,23-24H2,1-2H3,(H,39,47)(H2,37,38,46);2-3,6-10,21,27-28,30H,1,4-5,11-20,22-23H2,(H,41,49)(H2,39,40,48);2-3,6-9,20,25-26,30H,1,4-5,10-19,21-22H2,(H,39,47)(H2,37,38,46);1H4/t30-,32+,33-;31-;2*30-;/m0000./s1
InChIKeyUTTPNUIUZIXLSG-MLWHFDNOSA-N
MW2683.25 g/mol
LogP18.31
Rot. Bonds31

About 1-(2,4-difluorophenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-(2,4-dimethoxyphenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[(1R,2S)-2-phenylcyclopropyl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea;methane

1-(2,4-difluorophenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-(2,4-dimethoxyphenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[(1R,2S)-2-phenylcyclopropyl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea;methane (PubChem CID 161191390) has the molecular formula C143H189F5N28O18 and a molecular weight of 2683.25 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-(2,4-dimethoxyphenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[(1R,2S)-2-phenylcyclopropyl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea;methane.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-(2,4-dimethoxyphenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[(1R,2S)-2-phenylcyclopropyl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea;methane
PubChem CID161191390
Molecular FormulaC143H189F5N28O18
Molecular Weight2683.25 g/mol
Exact Mass2681.47
IUPAC Name1-(2,4-difluorophenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-(2,4-dimethoxyphenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[(1R,2S)-2-phenylcyclopropyl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea;methane
SMILESC.COc1ccc(NC(=O)N[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)c(OC)c1.O=C(N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1)N[C@@H]1C[C@H]1c1ccccc1.O=C(Nc1ccc(F)cc1F)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1.O=C(Nc1cccc(C(F)(F)F)c1)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C37H49N7O4.C36H49N7O6.C35H44F3N7O4.C34H43F2N7O4.CH4/c45-34(42-19-15-29(16-20-42)44-25-27-11-5-6-12-31(27)40-37(44)48)24-33(39-36(47)38-32-23-30(32)26-9-3-1-4-10-26)35(46)43-21-13-28(14-22-43)41-17-7-2-8-18-41;1-48-28-10-11-30(32(22-28)49-2)37-35(46)38-31(34(45)42-20-12-26(13-21-42)40-16-6-3-7-17-40)23-33(44)41-18-14-27(15-19-41)43-24-25-8-4-5-9-29(25)39-36(43)47;36-35(37,38)25-8-6-9-26(21-25)39-33(48)40-30(32(47)44-19-11-27(12-20-44)42-15-4-1-5-16-42)22-31(46)43-17-13-28(14-18-43)45-23-24-7-2-3-10-29(24)41-34(45)49;35-24-8-9-29(27(36)20-24)37-33(46)38-30(32(45)42-18-10-25(11-19-42)40-14-4-1-5-15-40)21-31(44)41-16-12-26(13-17-41)43-22-23-6-2-3-7-28(23)39-34(43)47;/h1,3-6,9-12,28-30,32-33H,2,7-8,13-25H2,(H,40,48)(H2,38,39,47);4-5,8-11,22,26-27,31H,3,6-7,12-21,23-24H2,1-2H3,(H,39,47)(H2,37,38,46);2-3,6-10,21,27-28,30H,1,4-5,11-20,22-23H2,(H,41,49)(H2,39,40,48);2-3,6-9,20,25-26,30H,1,4-5,10-19,21-22H2,(H,39,47)(H2,37,38,46);1H4/t30-,32+,33-;31-;2*30-;/m0000./s1
InChIKeyUTTPNUIUZIXLSG-MLWHFDNOSA-N
XLogP18.31
TPSA487.78 Ų
H-Bond Donors12
H-Bond Acceptors22
Rotatable Bonds31
Heavy Atoms194
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002683.25
LogP ≤ 518.31
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1022

Analyze 1-(2,4-difluorophenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-(2,4-dimethoxyphenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[(1R,2S)-2-phenylcyclopropyl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea;methane with MolForge

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Launch Full Analysis

Related Compounds

1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(1-naphthalen-1-ylethyl)urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[(1R)-1-phenylethyl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 157203152
1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(1-naphthalen-1-ylethyl)urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[(1R)-1-phenylethyl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(2-phenylphenyl)urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea;methane
CID 157509597
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-(2,3-dimethylphenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(3-ethylphenyl)urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-(2-methoxyphenyl)urea;methane
CID 158900884
1-[(1R,2R)-2-amino-2-phenylcyclopropyl]-3-[(1S,2S)-1-hydroxy-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-(2,4-dimethoxyphenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 159986244
1-(2,4-dimethoxyphenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea
CID 58864309

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-(2,4-dimethoxyphenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[(1R,2S)-2-phenylcyclopropyl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea;methane?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-(2,4-dimethoxyphenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[(1R,2S)-2-phenylcyclopropyl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea;methane (CID 161191390) is 1-(2,4-difluorophenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-(2,4-dimethoxyphenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[(1R,2S)-2-phenylcyclopropyl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea;methane.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-(2,4-dimethoxyphenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[(1R,2S)-2-phenylcyclopropyl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea;methane?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-(2,4-dimethoxyphenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[(1R,2S)-2-phenylcyclopropyl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea;methane is C.COc1ccc(NC(=O)N[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)c(OC)c1.O=C(N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1)N[C@@H]1C[C@H]1c1ccccc1.O=C(Nc1ccc(F)cc1F)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1.O=C(Nc1cccc(C(F)(F)F)c1)N[C@@H](CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-(2,4-dimethoxyphenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[(1R,2S)-2-phenylcyclopropyl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea;methane?
The InChIKey is UTTPNUIUZIXLSG-MLWHFDNOSA-N. The full InChI is InChI=1S/C37H49N7O4.C36H49N7O6.C35H44F3N7O4.C34H43F2N7O4.CH4/c45-34(42-19-15-29(16-20-42)44-25-27-11-5-6-12-31(27)40-37(44)48)24-33(39-36(47)38-32-23-30(32)26-9-3-1-4-10-26)35(46)43-21-13-28(14-22-43)41-17-7-2-8-18-41;1-48-28-10-11-30(32(22-28)49-2)37-35(46)38-31(34(45)42-20-12-26(13-21-42)40-16-6-3-7-17-40)23-33(44)41-18-14-27(15-19-41)43-24-25-8-4-5-9-29(25)39-36(43)47;36-35(37,38)25-8-6-9-26(21-25)39-33(48)40-30(32(47)44-19-11-27(12-20-44)42-15-4-1-5-16-42)22-31(46)43-17-13-28(14-18-43)45-23-24-7-2-3-10-29(24)41-34(45)49;35-24-8-9-29(27(36)20-24)37-33(46)38-30(32(45)42-18-10-25(11-19-42)40-14-4-1-5-15-40)21-31(44)41-16-12-26(13-17-41)43-22-23-6-2-3-7-28(23)39-34(43)47;/h1,3-6,9-12,28-30,32-33H,2,7-8,13-25H2,(H,40,48)(H2,38,39,47);4-5,8-11,22,26-27,31H,3,6-7,12-21,23-24H2,1-2H3,(H,39,47)(H2,37,38,46);2-3,6-10,21,27-28,30H,1,4-5,11-20,22-23H2,(H,41,49)(H2,39,40,48);2-3,6-9,20,25-26,30H,1,4-5,10-19,21-22H2,(H,39,47)(H2,37,38,46);1H4/t30-,32+,33-;31-;2*30-;/m0000./s1.
What are the key properties of 1-(2,4-difluorophenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-(2,4-dimethoxyphenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[(1R,2S)-2-phenylcyclopropyl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea;methane?
1-(2,4-difluorophenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-(2,4-dimethoxyphenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[(1R,2S)-2-phenylcyclopropyl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea;methane has a molecular weight of 2683.25 g/mol, XLogP of 18.31, 31 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-(2,4-dimethoxyphenyl)-3-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[(1R,2S)-2-phenylcyclopropyl]urea;1-[(2S)-1,4-dioxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea;methane is sourced from PubChem (CID 161191390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).