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

C36H48N8O2 — CID 70254848

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

1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[[3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]urea (PubChem CID 70254848) has the molecular formula C36H48N8O2 and a molecular weight of 624.83 g/mol. Its IUPAC name is 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[[3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]urea.

Molecular Properties

• Compound Name: 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[[3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]urea
• PubChem CID: 70254848
• Molecular Formula: C36H48N8O2
• Molecular Weight: 624.83 g/mol
• Exact Mass: 624.39
• IUPAC Name: 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[[3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]urea
• SMILES: CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)NCc1cccc(-c2cccc(CN3CCN[C@H](C)C3)c2)c1
• InChI: InChI=1S/C36H48N8O2/c1-4-33-31(34(41-30-12-16-46-17-13-30)32-22-40-44(5-2)35(32)42-33)21-39-36(45)38-20-26-8-6-10-28(18-26)29-11-7-9-27(19-29)24-43-15-14-37-25(3)23-43/h6-11,18-19,22,25,30,37H,4-5,12-17,20-21,23-24H2,1-3H3,(H,41,42)(H2,38,39,45)/t25-/m1/s1
• InChIKey: QHUJHOAKKSLIEQ-RUZDIDTESA-N
• XLogP: 5.06
• TPSA: 108.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.83
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[[3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]urea?

The IUPAC name of 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[[3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]urea (CID 70254848) is 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[[3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]urea.

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

The canonical SMILES for 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[[3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]urea is CCc1nc2c(cnn2CC)c(NC2CCOCC2)c1CNC(=O)NCc1cccc(-c2cccc(CN3CCN[C@H](C)C3)c2)c1.

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

The InChIKey is QHUJHOAKKSLIEQ-RUZDIDTESA-N. The full InChI is InChI=1S/C36H48N8O2/c1-4-33-31(34(41-30-12-16-46-17-13-30)32-22-40-44(5-2)35(32)42-33)21-39-36(45)38-20-26-8-6-10-28(18-26)29-11-7-9-27(19-29)24-43-15-14-37-25(3)23-43/h6-11,18-19,22,25,30,37H,4-5,12-17,20-21,23-24H2,1-3H3,(H,41,42)(H2,38,39,45)/t25-/m1/s1.

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

1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[[3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]urea has a molecular weight of 624.83 g/mol, XLogP of 5.06, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]-3-[[3-[3-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 70254848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).