3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-2,2-dimethyl-3-oxopropanoic acid;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-2,2-dimethylpropanediamide

C61H84FN13O7 — CID 159776851

About 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-2,2-dimethyl-3-oxopropanoic acid;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-2,2-dimethylpropanediamide

3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-2,2-dimethyl-3-oxopropanoic acid;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-2,2-dimethylpropanediamide (PubChem CID 159776851) has the molecular formula C61H84FN13O7 and a molecular weight of 1130.42 g/mol. Its IUPAC name is 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-2,2-dimethyl-3-oxopropanoic acid;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-2,2-dimethylpropanediamide.

Molecular Properties

• Compound Name: 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-2,2-dimethyl-3-oxopropanoic acid;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-2,2-dimethylpropanediamide
• PubChem CID: 159776851
• Molecular Formula: C61H84FN13O7
• Molecular Weight: 1130.42 g/mol
• Exact Mass: 1129.66
• IUPAC Name: 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-2,2-dimethyl-3-oxopropanoic acid;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-2,2-dimethylpropanediamide
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)C(C)(C)C(=O)NCc1ccc(F)c(-c2cccc(CN3CCN[C@@H](C)C3)c2)c1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)C(C)(C)C(=O)O
• InChI: InChI=1S/C40H53FN8O3.C21H31N5O4/c1-6-35-32(36(46-30-13-17-52-18-14-30)33-23-45-49(7-2)37(33)47-35)22-44-39(51)40(4,5)38(50)43-21-27-11-12-34(41)31(20-27)29-10-8-9-28(19-29)25-48-16-15-42-26(3)24-48;1-5-16-14(11-22-19(27)21(3,4)20(28)29)17(24-13-7-9-30-10-8-13)15-12-23-26(6-2)18(15)25-16/h8-12,19-20,23,26,30,42H,6-7,13-18,21-22,24-25H2,1-5H3,(H,43,50)(H,44,51)(H,46,47);12-13H,5-11H2,1-4H3,(H,22,27)(H,24,25)(H,28,29)/t26-;/m0./s1
• InChIKey: NGVVPGGTXWXSQS-SNYZSRNZSA-N
• XLogP: 7.49
• TPSA: 243.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1130.42
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-2,2-dimethyl-3-oxopropanoic acid;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-2,2-dimethylpropanediamide?

The IUPAC name of 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-2,2-dimethyl-3-oxopropanoic acid;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-2,2-dimethylpropanediamide (CID 159776851) is 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-2,2-dimethyl-3-oxopropanoic acid;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-2,2-dimethylpropanediamide.

What is the SMILES notation for 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-2,2-dimethyl-3-oxopropanoic acid;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-2,2-dimethylpropanediamide?

The canonical SMILES for 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-2,2-dimethyl-3-oxopropanoic acid;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-2,2-dimethylpropanediamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)C(C)(C)C(=O)NCc1ccc(F)c(-c2cccc(CN3CCN[C@@H](C)C3)c2)c1.CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)C(C)(C)C(=O)O.

What is the InChIKey of 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-2,2-dimethyl-3-oxopropanoic acid;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-2,2-dimethylpropanediamide?

The InChIKey is NGVVPGGTXWXSQS-SNYZSRNZSA-N. The full InChI is InChI=1S/C40H53FN8O3.C21H31N5O4/c1-6-35-32(36(46-30-13-17-52-18-14-30)33-23-45-49(7-2)37(33)47-35)22-44-39(51)40(4,5)38(50)43-21-27-11-12-34(41)31(20-27)29-10-8-9-28(19-29)25-48-16-15-42-26(3)24-48;1-5-16-14(11-22-19(27)21(3,4)20(28)29)17(24-13-7-9-30-10-8-13)15-12-23-26(6-2)18(15)25-16/h8-12,19-20,23,26,30,42H,6-7,13-18,21-22,24-25H2,1-5H3,(H,43,50)(H,44,51)(H,46,47);12-13H,5-11H2,1-4H3,(H,22,27)(H,24,25)(H,28,29)/t26-;/m0./s1.

What are the key properties of 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-2,2-dimethyl-3-oxopropanoic acid;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-2,2-dimethylpropanediamide?

3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-2,2-dimethyl-3-oxopropanoic acid;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-2,2-dimethylpropanediamide has a molecular weight of 1130.42 g/mol, XLogP of 7.49, 21 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylamino]-2,2-dimethyl-3-oxopropanoic acid;N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-N'-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-2,2-dimethylpropanediamide is sourced from PubChem (CID 159776851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).