tert-butyl 4-[[3-[4-(aminomethyl)-2-pyridinyl]phenyl]methyl]piperidine-1-carboxylate;6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[2-[3-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]methyl]pyridine-2,6-dicarboxamide

C86H107N19O9 — CID 157200100

About tert-butyl 4-[[3-[4-(aminomethyl)-2-pyridinyl]phenyl]methyl]piperidine-1-carboxylate;6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[2-[3-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]methyl]pyridine-2,6-dicarboxamide

tert-butyl 4-[[3-[4-(aminomethyl)-2-pyridinyl]phenyl]methyl]piperidine-1-carboxylate;6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[2-[3-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]methyl]pyridine-2,6-dicarboxamide (PubChem CID 157200100) has the molecular formula C86H107N19O9 and a molecular weight of 1550.93 g/mol. Its IUPAC name is tert-butyl 4-[[3-[4-(aminomethyl)-2-pyridinyl]phenyl]methyl]piperidine-1-carboxylate;6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[2-[3-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]methyl]pyridine-2,6-dicarboxamide.

Molecular Properties

• Compound Name: tert-butyl 4-[[3-[4-(aminomethyl)-2-pyridinyl]phenyl]methyl]piperidine-1-carboxylate;6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[2-[3-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]methyl]pyridine-2,6-dicarboxamide
• PubChem CID: 157200100
• Molecular Formula: C86H107N19O9
• Molecular Weight: 1550.93 g/mol
• Exact Mass: 1549.85
• IUPAC Name: tert-butyl 4-[[3-[4-(aminomethyl)-2-pyridinyl]phenyl]methyl]piperidine-1-carboxylate;6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[2-[3-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]methyl]pyridine-2,6-dicarboxamide
• SMILES: CC(C)(C)OC(=O)N1CCC(Cc2cccc(-c3cc(CN)ccn3)c2)CC1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccnc(-c3cccc(CN4CCNCC4)c3)c2)n1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)O)n1
• InChI: InChI=1S/C40H48N10O3.C23H28N6O4.C23H31N3O2/c1-3-33-31(37(46-30-12-19-53-20-13-30)32-25-45-50(4-2)38(32)48-33)24-44-40(52)35-10-6-9-34(47-35)39(51)43-23-27-11-14-42-36(22-27)29-8-5-7-28(21-29)26-49-17-15-41-16-18-49;1-3-17-15(12-24-22(30)18-6-5-7-19(27-18)23(31)32)20(26-14-8-10-33-11-9-14)16-13-25-29(4-2)21(16)28-17;1-23(2,3)28-22(27)26-11-8-17(9-12-26)13-18-5-4-6-20(14-18)21-15-19(16-24)7-10-25-21/h5-11,14,21-22,25,30,41H,3-4,12-13,15-20,23-24,26H2,1-2H3,(H,43,51)(H,44,52)(H,46,48);5-7,13-14H,3-4,8-12H2,1-2H3,(H,24,30)(H,26,28)(H,31,32);4-7,10,14-15,17H,8-9,11-13,16,24H2,1-3H3
• InChIKey: AQRWMFMWTBOPTI-UHFFFAOYSA-N
• XLogP: 11.35
• TPSA: 350.93 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1550.93
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[4-(aminomethyl)-2-pyridinyl]phenyl]methyl]piperidine-1-carboxylate;6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[2-[3-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]methyl]pyridine-2,6-dicarboxamide?

The IUPAC name of tert-butyl 4-[[3-[4-(aminomethyl)-2-pyridinyl]phenyl]methyl]piperidine-1-carboxylate;6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[2-[3-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]methyl]pyridine-2,6-dicarboxamide (CID 157200100) is tert-butyl 4-[[3-[4-(aminomethyl)-2-pyridinyl]phenyl]methyl]piperidine-1-carboxylate;6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[2-[3-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]methyl]pyridine-2,6-dicarboxamide.

What is the SMILES notation for tert-butyl 4-[[3-[4-(aminomethyl)-2-pyridinyl]phenyl]methyl]piperidine-1-carboxylate;6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[2-[3-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]methyl]pyridine-2,6-dicarboxamide?

The canonical SMILES for tert-butyl 4-[[3-[4-(aminomethyl)-2-pyridinyl]phenyl]methyl]piperidine-1-carboxylate;6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[2-[3-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]methyl]pyridine-2,6-dicarboxamide is CC(C)(C)OC(=O)N1CCC(Cc2cccc(-c3cc(CN)ccn3)c2)CC1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccnc(-c3cccc(CN4CCNCC4)c3)c2)n1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)O)n1.

What is the InChIKey of tert-butyl 4-[[3-[4-(aminomethyl)-2-pyridinyl]phenyl]methyl]piperidine-1-carboxylate;6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[2-[3-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]methyl]pyridine-2,6-dicarboxamide?

The InChIKey is AQRWMFMWTBOPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N10O3.C23H28N6O4.C23H31N3O2/c1-3-33-31(37(46-30-12-19-53-20-13-30)32-25-45-50(4-2)38(32)48-33)24-44-40(52)35-10-6-9-34(47-35)39(51)43-23-27-11-14-42-36(22-27)29-8-5-7-28(21-29)26-49-17-15-41-16-18-49;1-3-17-15(12-24-22(30)18-6-5-7-19(27-18)23(31)32)20(26-14-8-10-33-11-9-14)16-13-25-29(4-2)21(16)28-17;1-23(2,3)28-22(27)26-11-8-17(9-12-26)13-18-5-4-6-20(14-18)21-15-19(16-24)7-10-25-21/h5-11,14,21-22,25,30,41H,3-4,12-13,15-20,23-24,26H2,1-2H3,(H,43,51)(H,44,52)(H,46,48);5-7,13-14H,3-4,8-12H2,1-2H3,(H,24,30)(H,26,28)(H,31,32);4-7,10,14-15,17H,8-9,11-13,16,24H2,1-3H3.

What are the key properties of tert-butyl 4-[[3-[4-(aminomethyl)-2-pyridinyl]phenyl]methyl]piperidine-1-carboxylate;6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[2-[3-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]methyl]pyridine-2,6-dicarboxamide?

tert-butyl 4-[[3-[4-(aminomethyl)-2-pyridinyl]phenyl]methyl]piperidine-1-carboxylate;6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[2-[3-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]methyl]pyridine-2,6-dicarboxamide has a molecular weight of 1550.93 g/mol, XLogP of 11.35, 25 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[3-[4-(aminomethyl)-2-pyridinyl]phenyl]methyl]piperidine-1-carboxylate;6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-2-N-[[2-[3-(piperazin-1-ylmethyl)phenyl]-4-pyridinyl]methyl]pyridine-2,6-dicarboxamide is sourced from PubChem (CID 157200100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).