3-[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperazin-1-yl]methyl]-N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]benzamide

C42H50FN7O3 — CID 70989571

About 3-[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperazin-1-yl]methyl]-N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]benzamide

3-[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperazin-1-yl]methyl]-N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]benzamide (PubChem CID 70989571) has the molecular formula C42H50FN7O3 and a molecular weight of 719.91 g/mol. Its IUPAC name is 3-[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperazin-1-yl]methyl]-N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 3-[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperazin-1-yl]methyl]-N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]benzamide
• PubChem CID: 70989571
• Molecular Formula: C42H50FN7O3
• Molecular Weight: 719.91 g/mol
• Exact Mass: 719.40
• IUPAC Name: 3-[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperazin-1-yl]methyl]-N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]benzamide
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN1CCN(Cc2cccc(C(=O)NCc3ccc(F)c(-c4cccc(CO)c4)c3)c2)CC1
• InChI: InChI=1S/C42H50FN7O3/c1-3-39-37(40(46-34-13-19-53-20-14-34)36-25-45-50(4-2)41(36)47-39)27-49-17-15-48(16-18-49)26-30-7-5-10-33(21-30)42(52)44-24-29-11-12-38(43)35(23-29)32-9-6-8-31(22-32)28-51/h5-12,21-23,25,34,51H,3-4,13-20,24,26-28H2,1-2H3,(H,44,52)(H,46,47)
• InChIKey: AIBIMTMBQGPVEE-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 107.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.91
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperazin-1-yl]methyl]-N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]benzamide?

The IUPAC name of 3-[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperazin-1-yl]methyl]-N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]benzamide (CID 70989571) is 3-[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperazin-1-yl]methyl]-N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]benzamide.

What is the SMILES notation for 3-[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperazin-1-yl]methyl]-N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]benzamide?

The canonical SMILES for 3-[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperazin-1-yl]methyl]-N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]benzamide is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CN1CCN(Cc2cccc(C(=O)NCc3ccc(F)c(-c4cccc(CO)c4)c3)c2)CC1.

What is the InChIKey of 3-[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperazin-1-yl]methyl]-N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]benzamide?

The InChIKey is AIBIMTMBQGPVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50FN7O3/c1-3-39-37(40(46-34-13-19-53-20-14-34)36-25-45-50(4-2)41(36)47-39)27-49-17-15-48(16-18-49)26-30-7-5-10-33(21-30)42(52)44-24-29-11-12-38(43)35(23-29)32-9-6-8-31(22-32)28-51/h5-12,21-23,25,34,51H,3-4,13-20,24,26-28H2,1-2H3,(H,44,52)(H,46,47).

What are the key properties of 3-[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperazin-1-yl]methyl]-N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]benzamide?

3-[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperazin-1-yl]methyl]-N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]benzamide has a molecular weight of 719.91 g/mol, XLogP of 6.15, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]piperazin-1-yl]methyl]-N-[[4-fluoro-3-[3-(hydroxymethyl)phenyl]phenyl]methyl]benzamide is sourced from PubChem (CID 70989571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).