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

C41H52FN7O3 — CID 69012074

About 2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-fluoro-3-[3-[(1-methylpiperidin-4-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-fluoro-3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide (PubChem CID 69012074) has the molecular formula C41H52FN7O3 and a molecular weight of 709.91 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-fluoro-3-[3-[(1-methylpiperidin-4-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-fluoro-3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 69012074
• Molecular Formula: C41H52FN7O3
• Molecular Weight: 709.91 g/mol
• Exact Mass: 709.41
• IUPAC Name: 2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-fluoro-3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CC1CC1(C(N)=O)C(=O)NCc1ccc(F)c(-c2cccc(CC3CCN(C)CC3)c2)c1
• InChI: InChI=1S/C41H52FN7O3/c1-4-36-33(37(46-31-13-17-52-18-14-31)34-25-45-49(5-2)38(34)47-36)22-30-23-41(30,39(43)50)40(51)44-24-28-9-10-35(42)32(21-28)29-8-6-7-27(20-29)19-26-11-15-48(3)16-12-26/h6-10,20-21,25-26,30-31H,4-5,11-19,22-24H2,1-3H3,(H2,43,50)(H,44,51)(H,46,47)
• InChIKey: DIPPXNUQIXAPNK-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 127.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.91
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-fluoro-3-[3-[(1-methylpiperidin-4-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-fluoro-3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide (CID 69012074) is 2-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-1-N'-[[4-fluoro-3-[3-[(1-methylpiperidin-4-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-fluoro-3-[3-[(1-methylpiperidin-4-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-fluoro-3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CC1CC1(C(N)=O)C(=O)NCc1ccc(F)c(-c2cccc(CC3CCN(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-fluoro-3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide?

The InChIKey is DIPPXNUQIXAPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52FN7O3/c1-4-36-33(37(46-31-13-17-52-18-14-31)34-25-45-49(5-2)38(34)47-36)22-30-23-41(30,39(43)50)40(51)44-24-28-9-10-35(42)32(21-28)29-8-6-7-27(20-29)19-26-11-15-48(3)16-12-26/h6-10,20-21,25-26,30-31H,4-5,11-19,22-24H2,1-3H3,(H2,43,50)(H,44,51)(H,46,47).

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-fluoro-3-[3-[(1-methylpiperidin-4-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-fluoro-3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 709.91 g/mol, XLogP of 5.65, 13 rotatable bonds, 3 hydrogen bond donors, and 8 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-fluoro-3-[3-[(1-methylpiperidin-4-yl)methyl]phenyl]phenyl]methyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 69012074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).