1-N-[[3-[3-(chloromethyl)phenyl]-4-fluorophenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]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-fluoro-3-[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide

C83H95ClF2N14O6 — CID 161124791

About 1-N-[[3-[3-(chloromethyl)phenyl]-4-fluorophenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]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-fluoro-3-[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide

1-N-[[3-[3-(chloromethyl)phenyl]-4-fluorophenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]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-fluoro-3-[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide (PubChem CID 161124791) has the molecular formula C83H95ClF2N14O6 and a molecular weight of 1458.21 g/mol. Its IUPAC name is 1-N-[[3-[3-(chloromethyl)phenyl]-4-fluorophenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]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-fluoro-3-[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[[3-[3-(chloromethyl)phenyl]-4-fluorophenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]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-fluoro-3-[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide
• PubChem CID: 161124791
• Molecular Formula: C83H95ClF2N14O6
• Molecular Weight: 1458.21 g/mol
• Exact Mass: 1456.72
• IUPAC Name: 1-N-[[3-[3-(chloromethyl)phenyl]-4-fluorophenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]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-fluoro-3-[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CCl)c3)c2)c1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCN(C(C)C)CC4)c3)c2)c1
• InChI: InChI=1S/C45H55FN8O3.C38H40ClFN6O3/c1-5-41-38(42(50-36-15-21-57-22-16-36)39-28-49-54(6-2)43(39)51-41)27-48-45(56)35-12-8-11-34(25-35)44(55)47-26-31-13-14-40(46)37(24-31)33-10-7-9-32(23-33)29-52-17-19-53(20-18-52)30(3)4;1-3-34-31(35(44-29-13-15-49-16-14-29)32-23-43-46(4-2)36(32)45-34)22-42-38(48)28-10-6-9-27(19-28)37(47)41-21-25-11-12-33(40)30(18-25)26-8-5-7-24(17-26)20-39/h7-14,23-25,28,30,36H,5-6,15-22,26-27,29H2,1-4H3,(H,47,55)(H,48,56)(H,50,51);5-12,17-19,23,29H,3-4,13-16,20-22H2,1-2H3,(H,41,47)(H,42,48)(H,44,45)
• InChIKey: ULKMTDWXIDGRRI-UHFFFAOYSA-N
• XLogP: 13.81
• TPSA: 226.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1458.21
LogP ≤ 5	13.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[[3-[3-(chloromethyl)phenyl]-4-fluorophenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]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-fluoro-3-[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[[3-[3-(chloromethyl)phenyl]-4-fluorophenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]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-fluoro-3-[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide (CID 161124791) is 1-N-[[3-[3-(chloromethyl)phenyl]-4-fluorophenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]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-fluoro-3-[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[[3-[3-(chloromethyl)phenyl]-4-fluorophenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]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-fluoro-3-[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[[3-[3-(chloromethyl)phenyl]-4-fluorophenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]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-fluoro-3-[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CCl)c3)c2)c1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCN(C(C)C)CC4)c3)c2)c1.

What is the InChIKey of 1-N-[[3-[3-(chloromethyl)phenyl]-4-fluorophenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]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-fluoro-3-[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide?

The InChIKey is ULKMTDWXIDGRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55FN8O3.C38H40ClFN6O3/c1-5-41-38(42(50-36-15-21-57-22-16-36)39-28-49-54(6-2)43(39)51-41)27-48-45(56)35-12-8-11-34(25-35)44(55)47-26-31-13-14-40(46)37(24-31)33-10-7-9-32(23-33)29-52-17-19-53(20-18-52)30(3)4;1-3-34-31(35(44-29-13-15-49-16-14-29)32-23-43-46(4-2)36(32)45-34)22-42-38(48)28-10-6-9-27(19-28)37(47)41-21-25-11-12-33(40)30(18-25)26-8-5-7-24(17-26)20-39/h7-14,23-25,28,30,36H,5-6,15-22,26-27,29H2,1-4H3,(H,47,55)(H,48,56)(H,50,51);5-12,17-19,23,29H,3-4,13-16,20-22H2,1-2H3,(H,41,47)(H,42,48)(H,44,45).

What are the key properties of 1-N-[[3-[3-(chloromethyl)phenyl]-4-fluorophenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]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-fluoro-3-[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide?

1-N-[[3-[3-(chloromethyl)phenyl]-4-fluorophenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]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-fluoro-3-[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide has a molecular weight of 1458.21 g/mol, XLogP of 13.81, 26 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[[3-[3-(chloromethyl)phenyl]-4-fluorophenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]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-fluoro-3-[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 161124791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).