1-N-[(3-bromo-5-methylphenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;tert-butyl (2S)-2-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-methyl-5-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide;methane

C100H132BBrN16O10 — CID 162006411

About 1-N-[(3-bromo-5-methylphenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;tert-butyl (2S)-2-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-methyl-5-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide;methane

1-N-[(3-bromo-5-methylphenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;tert-butyl (2S)-2-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-methyl-5-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide;methane (PubChem CID 162006411) has the molecular formula C100H132BBrN16O10 and a molecular weight of 1808.97 g/mol. Its IUPAC name is 1-N-[(3-bromo-5-methylphenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;tert-butyl (2S)-2-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-methyl-5-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide;methane.

Molecular Properties

• Compound Name: 1-N-[(3-bromo-5-methylphenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;tert-butyl (2S)-2-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-methyl-5-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide;methane
• PubChem CID: 162006411
• Molecular Formula: C100H132BBrN16O10
• Molecular Weight: 1808.97 g/mol
• Exact Mass: 1806.96
• IUPAC Name: 1-N-[(3-bromo-5-methylphenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;tert-butyl (2S)-2-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-methyl-5-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide;methane
• SMILES: C.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2cc(C)cc(-c3cccc(CN4CCN[C@@H](C)C4)c3)c2)c1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2cc(C)cc(Br)c2)c1.C[C@H]1CN(Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C44H54N8O3.C32H37BrN6O3.C23H37BN2O4.CH4/c1-5-40-38(41(49-37-13-17-55-18-14-37)39-26-48-52(6-2)42(39)50-40)25-47-44(54)35-12-8-11-34(23-35)43(53)46-24-32-19-29(3)20-36(22-32)33-10-7-9-31(21-33)28-51-16-15-45-30(4)27-51;1-4-28-26(29(37-25-9-11-42-12-10-25)27-19-36-39(5-2)30(27)38-28)18-35-32(41)23-8-6-7-22(16-23)31(40)34-17-21-13-20(3)14-24(33)15-21;1-17-15-25(12-13-26(17)20(27)28-21(2,3)4)16-18-10-9-11-19(14-18)24-29-22(5,6)23(7,8)30-24;/h7-12,19-23,26,30,37,45H,5-6,13-18,24-25,27-28H2,1-4H3,(H,46,53)(H,47,54)(H,49,50);6-8,13-16,19,25H,4-5,9-12,17-18H2,1-3H3,(H,34,40)(H,35,41)(H,37,38);9-11,14,17H,12-13,15-16H2,1-8H3;1H4/t30-;;17-;/m0.0./s1
• InChIKey: YSWWRIDXRWSELJ-BTDMQBDJSA-N
• XLogP: 15.83
• TPSA: 286.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1808.97
LogP ≤ 5	15.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3-bromo-5-methylphenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;tert-butyl (2S)-2-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-methyl-5-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide;methane?

The IUPAC name of 1-N-[(3-bromo-5-methylphenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;tert-butyl (2S)-2-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-methyl-5-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide;methane (CID 162006411) is 1-N-[(3-bromo-5-methylphenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;tert-butyl (2S)-2-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-methyl-5-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide;methane.

What is the SMILES notation for 1-N-[(3-bromo-5-methylphenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;tert-butyl (2S)-2-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-methyl-5-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide;methane?

The canonical SMILES for 1-N-[(3-bromo-5-methylphenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;tert-butyl (2S)-2-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-methyl-5-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide;methane is C.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2cc(C)cc(-c3cccc(CN4CCN[C@@H](C)C4)c3)c2)c1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2cc(C)cc(Br)c2)c1.C[C@H]1CN(Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of 1-N-[(3-bromo-5-methylphenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;tert-butyl (2S)-2-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-methyl-5-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide;methane?

The InChIKey is YSWWRIDXRWSELJ-BTDMQBDJSA-N. The full InChI is InChI=1S/C44H54N8O3.C32H37BrN6O3.C23H37BN2O4.CH4/c1-5-40-38(41(49-37-13-17-55-18-14-37)39-26-48-52(6-2)42(39)50-40)25-47-44(54)35-12-8-11-34(23-35)43(53)46-24-32-19-29(3)20-36(22-32)33-10-7-9-31(21-33)28-51-16-15-45-30(4)27-51;1-4-28-26(29(37-25-9-11-42-12-10-25)27-19-36-39(5-2)30(27)38-28)18-35-32(41)23-8-6-7-22(16-23)31(40)34-17-21-13-20(3)14-24(33)15-21;1-17-15-25(12-13-26(17)20(27)28-21(2,3)4)16-18-10-9-11-19(14-18)24-29-22(5,6)23(7,8)30-24;/h7-12,19-23,26,30,37,45H,5-6,13-18,24-25,27-28H2,1-4H3,(H,46,53)(H,47,54)(H,49,50);6-8,13-16,19,25H,4-5,9-12,17-18H2,1-3H3,(H,34,40)(H,35,41)(H,37,38);9-11,14,17H,12-13,15-16H2,1-8H3;1H4/t30-;;17-;/m0.0./s1.

What are the key properties of 1-N-[(3-bromo-5-methylphenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;tert-butyl (2S)-2-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-methyl-5-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide;methane?

1-N-[(3-bromo-5-methylphenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;tert-butyl (2S)-2-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-methyl-5-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide;methane has a molecular weight of 1808.97 g/mol, XLogP of 15.83, 26 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(3-bromo-5-methylphenyl)methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]benzene-1,3-dicarboxamide;tert-butyl (2S)-2-methyl-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine-1-carboxylate;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-methyl-5-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide;methane is sourced from PubChem (CID 162006411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).