3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-4-methylphenyl]methyl]-5-methylbenzene-1,3-dicarboxamide

C45H58N8O3 — CID 67005886

About 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-4-methylphenyl]methyl]-5-methylbenzene-1,3-dicarboxamide

3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-4-methylphenyl]methyl]-5-methylbenzene-1,3-dicarboxamide (PubChem CID 67005886) has the molecular formula C45H58N8O3 and a molecular weight of 759.01 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-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-4-methylphenyl]methyl]-5-methylbenzene-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-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-4-methylphenyl]methyl]-5-methylbenzene-1,3-dicarboxamide
• PubChem CID: 67005886
• Molecular Formula: C45H58N8O3
• Molecular Weight: 759.01 g/mol
• Exact Mass: 758.46
• IUPAC Name: 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-4-methylphenyl]methyl]-5-methylbenzene-1,3-dicarboxamide
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cc(C)cc(C(=O)NCc2ccc(C)c(-c3cccc(CN(C)CCN(C)C)c3)c2)c1
• InChI: InChI=1S/C45H58N8O3/c1-8-41-39(42(49-37-15-19-56-20-16-37)40-28-48-53(9-2)43(40)50-41)27-47-45(55)36-22-30(3)21-35(25-36)44(54)46-26-32-14-13-31(4)38(24-32)34-12-10-11-33(23-34)29-52(7)18-17-51(5)6/h10-14,21-25,28,37H,8-9,15-20,26-27,29H2,1-7H3,(H,46,54)(H,47,55)(H,49,50)
• InChIKey: QDYJSNYHFNUYCK-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 116.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.01
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-4-methylphenyl]methyl]-5-methylbenzene-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-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-4-methylphenyl]methyl]-5-methylbenzene-1,3-dicarboxamide (CID 67005886) is 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-4-methylphenyl]methyl]-5-methylbenzene-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-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-4-methylphenyl]methyl]-5-methylbenzene-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-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-4-methylphenyl]methyl]-5-methylbenzene-1,3-dicarboxamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cc(C)cc(C(=O)NCc2ccc(C)c(-c3cccc(CN(C)CCN(C)C)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-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-4-methylphenyl]methyl]-5-methylbenzene-1,3-dicarboxamide?

The InChIKey is QDYJSNYHFNUYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58N8O3/c1-8-41-39(42(49-37-15-19-56-20-16-37)40-28-48-53(9-2)43(40)50-41)27-47-45(55)36-22-30(3)21-35(25-36)44(54)46-26-32-14-13-31(4)38(24-32)34-12-10-11-33(23-34)29-52(7)18-17-51(5)6/h10-14,21-25,28,37H,8-9,15-20,26-27,29H2,1-7H3,(H,46,54)(H,47,55)(H,49,50).

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-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-4-methylphenyl]methyl]-5-methylbenzene-1,3-dicarboxamide?

3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N-[[3-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-4-methylphenyl]methyl]-5-methylbenzene-1,3-dicarboxamide has a molecular weight of 759.01 g/mol, XLogP of 6.74, 16 rotatable bonds, 3 hydrogen bond donors, and 9 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-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]-4-methylphenyl]methyl]-5-methylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 67005886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).