1-[3-[4-amino-3-[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-methylethanimine

C33H40N8O2 — CID 144748206

About 1-[3-[4-amino-3-[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-methylethanimine

1-[3-[4-amino-3-[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-methylethanimine (PubChem CID 144748206) has the molecular formula C33H40N8O2 and a molecular weight of 580.74 g/mol. Its IUPAC name is 1-[3-[4-amino-3-[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-methylethanimine.

Molecular Properties

• Compound Name: 1-[3-[4-amino-3-[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-methylethanimine
• PubChem CID: 144748206
• Molecular Formula: C33H40N8O2
• Molecular Weight: 580.74 g/mol
• Exact Mass: 580.33
• IUPAC Name: 1-[3-[4-amino-3-[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-methylethanimine
• SMILES: C/C=N/C.C=CC(=O)N1CCCC(n2nc(-c3ccc(CN4CCc5cc(OC)ccc5C4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C30H33N7O2.C3H7N/c1-3-26(38)36-13-4-5-24(18-36)37-30-27(29(31)32-19-33-30)28(34-37)21-8-6-20(7-9-21)16-35-14-12-22-15-25(39-2)11-10-23(22)17-35;1-3-4-2/h3,6-11,15,19,24H,1,4-5,12-14,16-18H2,2H3,(H2,31,32,33);3H,1-2H3/b;4-3+
• InChIKey: GANBSEJBERFSJL-SCBDLNNBSA-N
• XLogP: 4.70
• TPSA: 114.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.74
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-3-[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-methylethanimine?

The IUPAC name of 1-[3-[4-amino-3-[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-methylethanimine (CID 144748206) is 1-[3-[4-amino-3-[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-methylethanimine.

What is the SMILES notation for 1-[3-[4-amino-3-[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-methylethanimine?

The canonical SMILES for 1-[3-[4-amino-3-[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-methylethanimine is C/C=N/C.C=CC(=O)N1CCCC(n2nc(-c3ccc(CN4CCc5cc(OC)ccc5C4)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[3-[4-amino-3-[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-methylethanimine?

The InChIKey is GANBSEJBERFSJL-SCBDLNNBSA-N. The full InChI is InChI=1S/C30H33N7O2.C3H7N/c1-3-26(38)36-13-4-5-24(18-36)37-30-27(29(31)32-19-33-30)28(34-37)21-8-6-20(7-9-21)16-35-14-12-22-15-25(39-2)11-10-23(22)17-35;1-3-4-2/h3,6-11,15,19,24H,1,4-5,12-14,16-18H2,2H3,(H2,31,32,33);3H,1-2H3/b;4-3+.

What are the key properties of 1-[3-[4-amino-3-[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-methylethanimine?

1-[3-[4-amino-3-[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-methylethanimine has a molecular weight of 580.74 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-3-[4-[(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-methylethanimine is sourced from PubChem (CID 144748206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).