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

C41H54N8O3 — CID 69012047

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

1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-methyl-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide (PubChem CID 69012047) has the molecular formula C41H54N8O3 and a molecular weight of 706.94 g/mol. Its IUPAC name is 1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-methyl-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-methyl-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 69012047
• Molecular Formula: C41H54N8O3
• Molecular Weight: 706.94 g/mol
• Exact Mass: 706.43
• IUPAC Name: 1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-methyl-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN(Cc1ccc(C)c(-c2cccc(CN3CCN[C@H](C)C3)c2)c1)C(=O)C1(C(N)=O)CC1
• InChI: InChI=1S/C41H54N8O3/c1-5-36-35(37(45-32-12-18-52-19-13-32)34-22-44-49(6-2)38(34)46-36)26-48(40(51)41(14-15-41)39(42)50)25-30-11-10-27(3)33(21-30)31-9-7-8-29(20-31)24-47-17-16-43-28(4)23-47/h7-11,20-22,28,32,43H,5-6,12-19,23-26H2,1-4H3,(H2,42,50)(H,45,46)/t28-/m1/s1
• InChIKey: CIYWWTROLLWFJD-MUUNZHRXSA-N
• XLogP: 5.17
• TPSA: 130.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.94
LogP ≤ 5	5.17
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 1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-methyl-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-methyl-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide (CID 69012047) is 1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-methyl-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide.

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

The canonical SMILES for 1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-methyl-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN(Cc1ccc(C)c(-c2cccc(CN3CCN[C@H](C)C3)c2)c1)C(=O)C1(C(N)=O)CC1.

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

The InChIKey is CIYWWTROLLWFJD-MUUNZHRXSA-N. The full InChI is InChI=1S/C41H54N8O3/c1-5-36-35(37(45-32-12-18-52-19-13-32)34-22-44-49(6-2)38(34)46-36)26-48(40(51)41(14-15-41)39(42)50)25-30-11-10-27(3)33(21-30)31-9-7-8-29(20-31)24-47-17-16-43-28(4)23-47/h7-11,20-22,28,32,43H,5-6,12-19,23-26H2,1-4H3,(H2,42,50)(H,45,46)/t28-/m1/s1.

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

1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-methyl-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 706.94 g/mol, XLogP of 5.17, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-methyl-3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 69012047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).