3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-(3-formylphenyl)-4-methylphenyl]methyl]benzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzene-1,3-dicarboxamide

C82H94N14O7 — CID 161111614

About 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-(3-formylphenyl)-4-methylphenyl]methyl]benzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzene-1,3-dicarboxamide

3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-(3-formylphenyl)-4-methylphenyl]methyl]benzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzene-1,3-dicarboxamide (PubChem CID 161111614) has the molecular formula C82H94N14O7 and a molecular weight of 1387.74 g/mol. Its IUPAC name is 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-(3-formylphenyl)-4-methylphenyl]methyl]benzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-(3-formylphenyl)-4-methylphenyl]methyl]benzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzene-1,3-dicarboxamide
• PubChem CID: 161111614
• Molecular Formula: C82H94N14O7
• Molecular Weight: 1387.74 g/mol
• Exact Mass: 1386.74
• IUPAC Name: 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-(3-formylphenyl)-4-methylphenyl]methyl]benzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzene-1,3-dicarboxamide
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(C)c(-c3cccc(C=O)c3)c2)c1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(C)c(-c3cccc(CN4CCNCC4)c3)c2)c1
• InChI: InChI=1S/C43H52N8O3.C39H42N6O4/c1-4-39-37(40(48-35-14-20-54-21-15-35)38-27-47-51(5-2)41(38)49-39)26-46-43(53)34-11-7-10-33(24-34)42(52)45-25-30-13-12-29(3)36(23-30)32-9-6-8-31(22-32)28-50-18-16-44-17-19-50;1-4-35-33(36(43-31-14-16-49-17-15-31)34-23-42-45(5-2)37(34)44-35)22-41-39(48)30-11-7-10-29(20-30)38(47)40-21-26-13-12-25(3)32(19-26)28-9-6-8-27(18-28)24-46/h6-13,22-24,27,35,44H,4-5,14-21,25-26,28H2,1-3H3,(H,45,52)(H,46,53)(H,48,49);6-13,18-20,23-24,31H,4-5,14-17,21-22H2,1-3H3,(H,40,47)(H,41,48)(H,43,44)
• InChIKey: UJTMLTOKQPGDOW-UHFFFAOYSA-N
• XLogP: 12.10
• TPSA: 252.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 25
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1387.74
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-(3-formylphenyl)-4-methylphenyl]methyl]benzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-(3-formylphenyl)-4-methylphenyl]methyl]benzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzene-1,3-dicarboxamide (CID 161111614) is 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-(3-formylphenyl)-4-methylphenyl]methyl]benzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-(3-formylphenyl)-4-methylphenyl]methyl]benzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-(3-formylphenyl)-4-methylphenyl]methyl]benzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzene-1,3-dicarboxamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(C)c(-c3cccc(C=O)c3)c2)c1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(C)c(-c3cccc(CN4CCNCC4)c3)c2)c1.

What is the InChIKey of 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-(3-formylphenyl)-4-methylphenyl]methyl]benzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzene-1,3-dicarboxamide?

The InChIKey is UJTMLTOKQPGDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52N8O3.C39H42N6O4/c1-4-39-37(40(48-35-14-20-54-21-15-35)38-27-47-51(5-2)41(38)49-39)26-46-43(53)34-11-7-10-33(24-34)42(52)45-25-30-13-12-29(3)36(23-30)32-9-6-8-31(22-32)28-50-18-16-44-17-19-50;1-4-35-33(36(43-31-14-16-49-17-15-31)34-23-42-45(5-2)37(34)44-35)22-41-39(48)30-11-7-10-29(20-30)38(47)40-21-26-13-12-25(3)32(19-26)28-9-6-8-27(18-28)24-46/h6-13,22-24,27,35,44H,4-5,14-21,25-26,28H2,1-3H3,(H,45,52)(H,46,53)(H,48,49);6-13,18-20,23-24,31H,4-5,14-17,21-22H2,1-3H3,(H,40,47)(H,41,48)(H,43,44).

What are the key properties of 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-(3-formylphenyl)-4-methylphenyl]methyl]benzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzene-1,3-dicarboxamide?

3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-(3-formylphenyl)-4-methylphenyl]methyl]benzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzene-1,3-dicarboxamide has a molecular weight of 1387.74 g/mol, XLogP of 12.10, 25 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-(3-formylphenyl)-4-methylphenyl]methyl]benzene-1,3-dicarboxamide;3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[4-methyl-3-[3-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 161111614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).