2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-methyl-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide

C41H54N8O3 — CID 69012052

About 2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-methyl-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide

2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-methyl-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide (PubChem CID 69012052) has the molecular formula C41H54N8O3 and a molecular weight of 706.94 g/mol. Its IUPAC name is 2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-methyl-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-methyl-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 69012052
• Molecular Formula: C41H54N8O3
• Molecular Weight: 706.94 g/mol
• Exact Mass: 706.43
• IUPAC Name: 2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-methyl-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CC1CC1(C(N)=O)C(=O)NCc1ccc(C)c(-c2cccc(CN3CCN(C)CC3)c2)c1
• InChI: InChI=1S/C41H54N8O3/c1-5-36-34(37(45-32-12-18-52-19-13-32)35-25-44-49(6-2)38(35)46-36)22-31-23-41(31,39(42)50)40(51)43-24-28-11-10-27(3)33(21-28)30-9-7-8-29(20-30)26-48-16-14-47(4)15-17-48/h7-11,20-21,25,31-32H,5-6,12-19,22-24,26H2,1-4H3,(H2,42,50)(H,43,51)(H,45,46)
• InChIKey: IZEFNLIGAGGXNC-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 130.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.94
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-methyl-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-methyl-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide (CID 69012052) is 2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-methyl-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-methyl-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-methyl-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CC1CC1(C(N)=O)C(=O)NCc1ccc(C)c(-c2cccc(CN3CCN(C)CC3)c2)c1.

What is the InChIKey of 2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-methyl-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide?

The InChIKey is IZEFNLIGAGGXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54N8O3/c1-5-36-34(37(45-32-12-18-52-19-13-32)35-25-44-49(6-2)38(35)46-36)22-31-23-41(31,39(42)50)40(51)43-24-28-11-10-27(3)33(21-28)30-9-7-8-29(20-30)26-48-16-14-47(4)15-17-48/h7-11,20-21,25,31-32H,5-6,12-19,22-24,26H2,1-4H3,(H2,42,50)(H,43,51)(H,45,46).

What are the key properties of 2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-methyl-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide?

2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-methyl-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 706.94 g/mol, XLogP of 4.68, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-methyl-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 69012052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).