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

C44H55ClN8O3 — CID 67008102

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

3-N-[[4-chloro-3-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide (PubChem CID 67008102) has the molecular formula C44H55ClN8O3 and a molecular weight of 779.43 g/mol. Its IUPAC name is 3-N-[[4-chloro-3-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[[4-chloro-3-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide
• PubChem CID: 67008102
• Molecular Formula: C44H55ClN8O3
• Molecular Weight: 779.43 g/mol
• Exact Mass: 778.41
• IUPAC Name: 3-N-[[4-chloro-3-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN(Cc1ccc(Cl)c(-c2cccc(CN(C)CCN(C)C)c2)c1)C(=O)c1cc(C)cc(C(N)=O)c1
• InChI: InChI=1S/C44H55ClN8O3/c1-7-40-38(41(48-35-14-18-56-19-15-35)37-25-47-53(8-2)43(37)49-40)28-52(44(55)34-21-29(3)20-33(24-34)42(46)54)27-31-12-13-39(45)36(23-31)32-11-9-10-30(22-32)26-51(6)17-16-50(4)5/h9-13,20-25,35H,7-8,14-19,26-28H2,1-6H3,(H2,46,54)(H,48,49)
• InChIKey: NCQOLYJVFJTKAD-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 121.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.43
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-N-[[4-chloro-3-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[[4-chloro-3-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide (CID 67008102) is 3-N-[[4-chloro-3-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[[4-chloro-3-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[[4-chloro-3-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN(Cc1ccc(Cl)c(-c2cccc(CN(C)CCN(C)C)c2)c1)C(=O)c1cc(C)cc(C(N)=O)c1.

What is the InChIKey of 3-N-[[4-chloro-3-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide?

The InChIKey is NCQOLYJVFJTKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55ClN8O3/c1-7-40-38(41(48-35-14-18-56-19-15-35)37-25-47-53(8-2)43(37)49-40)28-52(44(55)34-21-29(3)20-33(24-34)42(46)54)27-31-12-13-39(45)36(23-31)32-11-9-10-30(22-32)26-51(6)17-16-50(4)5/h9-13,20-25,35H,7-8,14-19,26-28H2,1-6H3,(H2,46,54)(H,48,49).

What are the key properties of 3-N-[[4-chloro-3-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide?

3-N-[[4-chloro-3-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide has a molecular weight of 779.43 g/mol, XLogP of 7.17, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[[4-chloro-3-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]methyl]-3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 67008102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).