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]propanediamide

C38H49FN8O3 — CID 154126589

About 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]propanediamide

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]propanediamide (PubChem CID 154126589) has the molecular formula C38H49FN8O3 and a molecular weight of 684.86 g/mol. Its IUPAC name is 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]propanediamide.

Molecular Properties

• Compound Name: 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]propanediamide
• PubChem CID: 154126589
• Molecular Formula: C38H49FN8O3
• Molecular Weight: 684.86 g/mol
• Exact Mass: 684.39
• IUPAC Name: 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]propanediamide
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN(Cc1ccc(F)c(-c2cccc(CN3CCN[C@@H](C)C3)c2)c1)C(=O)CC(N)=O
• InChI: InChI=1S/C38H49FN8O3/c1-4-34-32(37(43-29-11-15-50-16-12-29)31-20-42-47(5-2)38(31)44-34)24-46(36(49)19-35(40)48)23-27-9-10-33(39)30(18-27)28-8-6-7-26(17-28)22-45-14-13-41-25(3)21-45/h6-10,17-18,20,25,29,41H,4-5,11-16,19,21-24H2,1-3H3,(H2,40,48)(H,43,44)/t25-/m0/s1
• InChIKey: JCKDHSZHTUECST-VWLOTQADSA-N
• XLogP: 4.61
• TPSA: 130.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.86
LogP ≤ 5	4.61
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 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]propanediamide?

The IUPAC name of 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]propanediamide (CID 154126589) is 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]propanediamide.

What is the SMILES notation for 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]propanediamide?

The canonical SMILES for 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]propanediamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN(Cc1ccc(F)c(-c2cccc(CN3CCN[C@@H](C)C3)c2)c1)C(=O)CC(N)=O.

What is the InChIKey of 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]propanediamide?

The InChIKey is JCKDHSZHTUECST-VWLOTQADSA-N. The full InChI is InChI=1S/C38H49FN8O3/c1-4-34-32(37(43-29-11-15-50-16-12-29)31-20-42-47(5-2)38(31)44-34)24-46(36(49)19-35(40)48)23-27-9-10-33(39)30(18-27)28-8-6-7-26(17-28)22-45-14-13-41-25(3)21-45/h6-10,17-18,20,25,29,41H,4-5,11-16,19,21-24H2,1-3H3,(H2,40,48)(H,43,44)/t25-/m0/s1.

What are the key properties of 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]propanediamide?

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]propanediamide has a molecular weight of 684.86 g/mol, XLogP of 4.61, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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]propanediamide is sourced from PubChem (CID 154126589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).