tert-butyl (2S)-4-[[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate;4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;4-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]pyridine-2,4-dicarboxamide;methane

C90H114F2N18O9 — CID 159653989

IUPACtert-butyl (2S)-4-[[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate;4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;4-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]pyridine-2,4-dicarboxamide;methane
SMILESC.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccnc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCN[C@@H](C)C4)c3)c2)c1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccnc(C(=O)O)c1.C[C@H]1CN(Cc2cccc(-c3cc(CN)ccc3F)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C42H50FN9O3.C24H32FN3O2.C23H28N6O4.CH4/c1-4-37-34(39(49-32-12-17-55-18-13-32)35-24-48-52(5-2)40(35)50-37)23-47-41(53)31-11-14-45-38(21-31)42(54)46-22-28-9-10-36(43)33(20-28)30-8-6-7-29(19-30)26-51-16-15-44-27(3)25-51;1-17-15-27(10-11-28(17)23(29)30-24(2,3)4)16-19-6-5-7-20(12-19)21-13-18(14-26)8-9-22(21)25;1-3-18-16(12-25-22(30)14-5-8-24-19(11-14)23(31)32)20(27-15-6-9-33-10-7-15)17-13-26-29(4-2)21(17)28-18;/h6-11,14,19-21,24,27,32,44H,4-5,12-13,15-18,22-23,25-26H2,1-3H3,(H,46,54)(H,47,53)(H,49,50);5-9,12-13,17H,10-11,14-16,26H2,1-4H3;5,8,11,13,15H,3-4,6-7,9-10,12H2,1-2H3,(H,25,30)(H,27,28)(H,31,32);1H4/t27-;17-;;/m00../s1
InChIKeyMRYCFQUTSDZRCE-RKIKRHPISA-N
MW1630.01 g/mol
LogP13.12
Rot. Bonds25

About tert-butyl (2S)-4-[[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate;4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;4-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]pyridine-2,4-dicarboxamide;methane

tert-butyl (2S)-4-[[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate;4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;4-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]pyridine-2,4-dicarboxamide;methane (PubChem CID 159653989) has the molecular formula C90H114F2N18O9 and a molecular weight of 1630.01 g/mol. Its IUPAC name is tert-butyl (2S)-4-[[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate;4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;4-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]pyridine-2,4-dicarboxamide;methane.

Molecular Properties

Compound Nametert-butyl (2S)-4-[[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate;4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;4-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]pyridine-2,4-dicarboxamide;methane
PubChem CID159653989
Molecular FormulaC90H114F2N18O9
Molecular Weight1630.01 g/mol
Exact Mass1628.90
IUPAC Nametert-butyl (2S)-4-[[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate;4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;4-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]pyridine-2,4-dicarboxamide;methane
SMILESC.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccnc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCN[C@@H](C)C4)c3)c2)c1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccnc(C(=O)O)c1.C[C@H]1CN(Cc2cccc(-c3cc(CN)ccc3F)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C42H50FN9O3.C24H32FN3O2.C23H28N6O4.CH4/c1-4-37-34(39(49-32-12-17-55-18-13-32)35-24-48-52(5-2)40(35)50-37)23-47-41(53)31-11-14-45-38(21-31)42(54)46-22-28-9-10-36(43)33(20-28)30-8-6-7-29(19-30)26-51-16-15-44-27(3)25-51;1-17-15-27(10-11-28(17)23(29)30-24(2,3)4)16-19-6-5-7-20(12-19)21-13-18(14-26)8-9-22(21)25;1-3-18-16(12-25-22(30)14-5-8-24-19(11-14)23(31)32)20(27-15-6-9-33-10-7-15)17-13-26-29(4-2)21(17)28-18;/h6-11,14,19-21,24,27,32,44H,4-5,12-13,15-18,22-23,25-26H2,1-3H3,(H,46,54)(H,47,53)(H,49,50);5-9,12-13,17H,10-11,14-16,26H2,1-4H3;5,8,11,13,15H,3-4,6-7,9-10,12H2,1-2H3,(H,25,30)(H,27,28)(H,31,32);1H4/t27-;17-;;/m00../s1
InChIKeyMRYCFQUTSDZRCE-RKIKRHPISA-N
XLogP13.12
TPSA328.39 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds25
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001630.01
LogP ≤ 513.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Analyze tert-butyl (2S)-4-[[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate;4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;4-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]pyridine-2,4-dicarboxamide;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11566028, Example 57
CID 167844889
US11407738, Cmpd No. 512
CID 126623767
3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[4-fluoro-3-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide
CID 44180431
6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]pyridine-2-carboxamide
CID 44184368
3-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methoxy]piperidine-1-carbonyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide
CID 44184514
3-[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methoxy]piperidine-1-carbonyl]-N-[[4-fluoro-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzamide
CID 44184515
N-({3'-[(1S,4S)-2,5-diazabicyclo[2.2.1]hept-2-ylmethyl]-6-fluoro-3-biphenylyl}methyl)-N'-{[1,6-diethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-5-yl]methyl}-2,6-pyridinedicarboxamide
CID 44192217
2-N-[[3-[3-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-fluorophenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide
CID 44192575
2-N-[[3-[3-[[(3S)-3-aminopyrrolidin-1-yl]methyl]phenyl]-4-fluorophenyl]methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide
CID 44193153
2-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-4-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]pyridine-2,4-dicarboxamide
CID 44193347
4-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]pyridine-2,4-dicarboxamide
CID 44193441
1,1-Dimethylethyl (1S,4S)-5-[(5'-{[({3-[({[1,6-diethyl-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridin-5-yl]methyl}amino)carbonyl]phenyl}-carbonyl)amino]methyl}-2'-fluoro-3-biphenylyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 57813322

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate;4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;4-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]pyridine-2,4-dicarboxamide;methane?
The IUPAC name of tert-butyl (2S)-4-[[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate;4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;4-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]pyridine-2,4-dicarboxamide;methane (CID 159653989) is tert-butyl (2S)-4-[[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate;4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;4-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]pyridine-2,4-dicarboxamide;methane.
What is the SMILES notation for tert-butyl (2S)-4-[[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate;4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;4-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]pyridine-2,4-dicarboxamide;methane?
The canonical SMILES for tert-butyl (2S)-4-[[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate;4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;4-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]pyridine-2,4-dicarboxamide;methane is C.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccnc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCN[C@@H](C)C4)c3)c2)c1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1ccnc(C(=O)O)c1.C[C@H]1CN(Cc2cccc(-c3cc(CN)ccc3F)c2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-[[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate;4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;4-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]pyridine-2,4-dicarboxamide;methane?
The InChIKey is MRYCFQUTSDZRCE-RKIKRHPISA-N. The full InChI is InChI=1S/C42H50FN9O3.C24H32FN3O2.C23H28N6O4.CH4/c1-4-37-34(39(49-32-12-17-55-18-13-32)35-24-48-52(5-2)40(35)50-37)23-47-41(53)31-11-14-45-38(21-31)42(54)46-22-28-9-10-36(43)33(20-28)30-8-6-7-29(19-30)26-51-16-15-44-27(3)25-51;1-17-15-27(10-11-28(17)23(29)30-24(2,3)4)16-19-6-5-7-20(12-19)21-13-18(14-26)8-9-22(21)25;1-3-18-16(12-25-22(30)14-5-8-24-19(11-14)23(31)32)20(27-15-6-9-33-10-7-15)17-13-26-29(4-2)21(17)28-18;/h6-11,14,19-21,24,27,32,44H,4-5,12-13,15-18,22-23,25-26H2,1-3H3,(H,46,54)(H,47,53)(H,49,50);5-9,12-13,17H,10-11,14-16,26H2,1-4H3;5,8,11,13,15H,3-4,6-7,9-10,12H2,1-2H3,(H,25,30)(H,27,28)(H,31,32);1H4/t27-;17-;;/m00../s1.
What are the key properties of tert-butyl (2S)-4-[[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate;4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;4-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]pyridine-2,4-dicarboxamide;methane?
tert-butyl (2S)-4-[[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate;4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;4-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]pyridine-2,4-dicarboxamide;methane has a molecular weight of 1630.01 g/mol, XLogP of 13.12, 25 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[[3-[5-(aminomethyl)-2-fluorophenyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate;4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;4-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]pyridine-2,4-dicarboxamide;methane is sourced from PubChem (CID 159653989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).