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

C46H58N8O3 — CID 68950444

About 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[3-[3-[(4-ethylpiperazin-1-yl)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]-3-N-[[3-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylphenyl]methyl]-5-methylbenzene-1,3-dicarboxamide (PubChem CID 68950444) has the molecular formula C46H58N8O3 and a molecular weight of 771.02 g/mol. Its IUPAC name is 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[3-[3-[(4-ethylpiperazin-1-yl)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]-3-N-[[3-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylphenyl]methyl]-5-methylbenzene-1,3-dicarboxamide
• PubChem CID: 68950444
• Molecular Formula: C46H58N8O3
• Molecular Weight: 771.02 g/mol
• Exact Mass: 770.46
• IUPAC Name: 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[3-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylphenyl]methyl]-5-methylbenzene-1,3-dicarboxamide
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN(Cc1ccc(C)c(-c2cccc(CN3CCN(CC)CC3)c2)c1)C(=O)c1cc(C)cc(C(N)=O)c1
• InChI: InChI=1S/C46H58N8O3/c1-6-42-41(43(49-38-14-20-57-21-15-38)40-27-48-54(8-3)45(40)50-42)30-53(46(56)37-23-31(4)22-36(26-37)44(47)55)29-34-13-12-32(5)39(25-34)35-11-9-10-33(24-35)28-52-18-16-51(7-2)17-19-52/h9-13,22-27,38H,6-8,14-21,28-30H2,1-5H3,(H2,47,55)(H,49,50)
• InChIKey: XDDWVQPFVYDYMY-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 121.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.02
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
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]-3-N-[[3-[3-[(4-ethylpiperazin-1-yl)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]-3-N-[[3-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylphenyl]methyl]-5-methylbenzene-1,3-dicarboxamide (CID 68950444) is 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-N-[[3-[3-[(4-ethylpiperazin-1-yl)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]-3-N-[[3-[3-[(4-ethylpiperazin-1-yl)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]-3-N-[[3-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylphenyl]methyl]-5-methylbenzene-1,3-dicarboxamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN(Cc1ccc(C)c(-c2cccc(CN3CCN(CC)CC3)c2)c1)C(=O)c1cc(C)cc(C(N)=O)c1.

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

The InChIKey is XDDWVQPFVYDYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58N8O3/c1-6-42-41(43(49-38-14-20-57-21-15-38)40-27-48-54(8-3)45(40)50-42)30-53(46(56)37-23-31(4)22-36(26-37)44(47)55)29-34-13-12-32(5)39(25-34)35-11-9-10-33(24-35)28-52-18-16-51(7-2)17-19-52/h9-13,22-27,38H,6-8,14-21,28-30H2,1-5H3,(H2,47,55)(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]-3-N-[[3-[3-[(4-ethylpiperazin-1-yl)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]-3-N-[[3-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylphenyl]methyl]-5-methylbenzene-1,3-dicarboxamide has a molecular weight of 771.02 g/mol, XLogP of 6.97, 14 rotatable bonds, 2 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]-3-N-[[3-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]-4-methylphenyl]methyl]-5-methylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 68950444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).