2-[3-[[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

C35H39N11O — CID 175834910

About 2-[3-[[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one

2-[3-[[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (PubChem CID 175834910) has the molecular formula C35H39N11O and a molecular weight of 629.77 g/mol. Its IUPAC name is 2-[3-[[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 2-[3-[[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
• PubChem CID: 175834910
• Molecular Formula: C35H39N11O
• Molecular Weight: 629.77 g/mol
• Exact Mass: 629.33
• IUPAC Name: 2-[3-[[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
• SMILES: Cc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc(N4CCN(CC5CN(c6ccc7c(n6)CNC7=O)C5)CC4)cc3)ncc12
• InChI: InChI=1S/C35H39N11O/c1-22-5-4-6-23(2)31(22)40-32-28-17-37-35(41-33(28)43(3)42-32)38-25-7-9-26(10-8-25)45-15-13-44(14-16-45)19-24-20-46(21-24)30-12-11-27-29(39-30)18-36-34(27)47/h4-12,17,24H,13-16,18-21H2,1-3H3,(H,36,47)(H,40,42)(H,37,38,41)
• InChIKey: LSLVKJWXRODXRV-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 119.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.77
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?

The IUPAC name of 2-[3-[[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one (CID 175834910) is 2-[3-[[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one.

What is the SMILES notation for 2-[3-[[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?

The canonical SMILES for 2-[3-[[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is Cc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc(N4CCN(CC5CN(c6ccc7c(n6)CNC7=O)C5)CC4)cc3)ncc12.

What is the InChIKey of 2-[3-[[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?

The InChIKey is LSLVKJWXRODXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N11O/c1-22-5-4-6-23(2)31(22)40-32-28-17-37-35(41-33(28)43(3)42-32)38-25-7-9-26(10-8-25)45-15-13-44(14-16-45)19-24-20-46(21-24)30-12-11-27-29(39-30)18-36-34(27)47/h4-12,17,24H,13-16,18-21H2,1-3H3,(H,36,47)(H,40,42)(H,37,38,41).

What are the key properties of 2-[3-[[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one?

2-[3-[[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one has a molecular weight of 629.77 g/mol, XLogP of 4.36, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[4-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 175834910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).