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

C32H37N7O2 — CID 86290522

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

1-[3-[4-amino-3-[4-[(6-ethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 86290522) has the molecular formula C32H37N7O2 and a molecular weight of 551.70 g/mol. Its IUPAC name is 1-[3-[4-amino-3-[4-[(6-ethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-3-[4-[(6-ethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 86290522
• Molecular Formula: C32H37N7O2
• Molecular Weight: 551.70 g/mol
• Exact Mass: 551.30
• IUPAC Name: 1-[3-[4-amino-3-[4-[(6-ethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC(n2nc(-c3ccc(CN4CCc5cc(OCC)ccc5C4C)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C32H37N7O2/c1-4-28(40)38-15-6-7-25(19-38)39-32-29(31(33)34-20-35-32)30(36-39)23-10-8-22(9-11-23)18-37-16-14-24-17-26(41-5-2)12-13-27(24)21(37)3/h4,8-13,17,20-21,25H,1,5-7,14-16,18-19H2,2-3H3,(H2,33,34,35)
• InChIKey: MEQOMICWXTWKHJ-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 102.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.70
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-[4-amino-3-[4-[(6-ethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 86290522) is 1-[3-[4-amino-3-[4-[(6-ethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[3-[4-amino-3-[4-[(6-ethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(n2nc(-c3ccc(CN4CCc5cc(OCC)ccc5C4C)cc3)c3c(N)ncnc32)C1.

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

The InChIKey is MEQOMICWXTWKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O2/c1-4-28(40)38-15-6-7-25(19-38)39-32-29(31(33)34-20-35-32)30(36-39)23-10-8-22(9-11-23)18-37-16-14-24-17-26(41-5-2)12-13-27(24)21(37)3/h4,8-13,17,20-21,25H,1,5-7,14-16,18-19H2,2-3H3,(H2,33,34,35).

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

1-[3-[4-amino-3-[4-[(6-ethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 551.70 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-3-[4-[(6-ethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 86290522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).