3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methyl-1-N-[[4-methyl-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide

C45H56N8O3 — CID 67006532

About 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methyl-1-N-[[4-methyl-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide

3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methyl-1-N-[[4-methyl-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide (PubChem CID 67006532) has the molecular formula C45H56N8O3 and a molecular weight of 757.00 g/mol. Its IUPAC name is 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methyl-1-N-[[4-methyl-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]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]-5-methyl-1-N-[[4-methyl-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide
• PubChem CID: 67006532
• Molecular Formula: C45H56N8O3
• Molecular Weight: 757.00 g/mol
• Exact Mass: 756.45
• IUPAC Name: 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methyl-1-N-[[4-methyl-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cc(C)cc(C(=O)NCc2ccc(C)c(-c3cccc(CN4CCN[C@@H](C)C4)c3)c2)c1
• InChI: InChI=1S/C45H56N8O3/c1-6-41-39(42(50-37-13-17-56-18-14-37)40-26-49-53(7-2)43(40)51-41)25-48-45(55)36-20-29(3)19-35(23-36)44(54)47-24-32-12-11-30(4)38(22-32)34-10-8-9-33(21-34)28-52-16-15-46-31(5)27-52/h8-12,19-23,26,31,37,46H,6-7,13-18,24-25,27-28H2,1-5H3,(H,47,54)(H,48,55)(H,50,51)/t31-/m0/s1
• InChIKey: QCQCRCCMSAAZIE-HKBQPEDESA-N
• XLogP: 6.54
• TPSA: 125.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.00
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	4
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]-5-methyl-1-N-[[4-methyl-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]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]-5-methyl-1-N-[[4-methyl-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide (CID 67006532) is 3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methyl-1-N-[[4-methyl-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]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]-5-methyl-1-N-[[4-methyl-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]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]-5-methyl-1-N-[[4-methyl-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)c1cc(C)cc(C(=O)NCc2ccc(C)c(-c3cccc(CN4CCN[C@@H](C)C4)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]-5-methyl-1-N-[[4-methyl-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide?

The InChIKey is QCQCRCCMSAAZIE-HKBQPEDESA-N. The full InChI is InChI=1S/C45H56N8O3/c1-6-41-39(42(50-37-13-17-56-18-14-37)40-26-49-53(7-2)43(40)51-41)25-48-45(55)36-20-29(3)19-35(23-36)44(54)47-24-32-12-11-30(4)38(22-32)34-10-8-9-33(21-34)28-52-16-15-46-31(5)27-52/h8-12,19-23,26,31,37,46H,6-7,13-18,24-25,27-28H2,1-5H3,(H,47,54)(H,48,55)(H,50,51)/t31-/m0/s1.

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

3-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-5-methyl-1-N-[[4-methyl-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide has a molecular weight of 757.00 g/mol, XLogP of 6.54, 13 rotatable bonds, 4 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]-5-methyl-1-N-[[4-methyl-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 67006532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).