1-[6-[ethenyl-[(1Z,3Z)-penta-1,3-dienyl]amino]-2-pyridinyl]-2-propan-2-yl-6-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one

C32H38N8O — CID 89043883

About 1-[6-[ethenyl-[(1Z,3Z)-penta-1,3-dienyl]amino]-2-pyridinyl]-2-propan-2-yl-6-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one

1-[6-[ethenyl-[(1Z,3Z)-penta-1,3-dienyl]amino]-2-pyridinyl]-2-propan-2-yl-6-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 89043883) has the molecular formula C32H38N8O and a molecular weight of 550.71 g/mol. Its IUPAC name is 1-[6-[ethenyl-[(1Z,3Z)-penta-1,3-dienyl]amino]-2-pyridinyl]-2-propan-2-yl-6-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 1-[6-[ethenyl-[(1Z,3Z)-penta-1,3-dienyl]amino]-2-pyridinyl]-2-propan-2-yl-6-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 89043883
• Molecular Formula: C32H38N8O
• Molecular Weight: 550.71 g/mol
• Exact Mass: 550.32
• IUPAC Name: 1-[6-[ethenyl-[(1Z,3Z)-penta-1,3-dienyl]amino]-2-pyridinyl]-2-propan-2-yl-6-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one
• SMILES: C=CN(/C=C\C=C/C)c1cccc(-n2c3nc(Nc4ccc5c(c4)CN(C)CC5(C)C)ncc3c(=O)n2C(C)C)n1
• InChI: InChI=1S/C32H38N8O/c1-8-10-11-17-38(9-2)27-13-12-14-28(35-27)40-29-25(30(41)39(40)22(3)4)19-33-31(36-29)34-24-15-16-26-23(18-24)20-37(7)21-32(26,5)6/h8-19,22H,2,20-21H2,1,3-7H3,(H,33,34,36)/b10-8-,17-11-
• InChIKey: QOOQPXQJZBGDGD-QUTMMMPJSA-N
• XLogP: 6.06
• TPSA: 84.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.71
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[ethenyl-[(1Z,3Z)-penta-1,3-dienyl]amino]-2-pyridinyl]-2-propan-2-yl-6-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 1-[6-[ethenyl-[(1Z,3Z)-penta-1,3-dienyl]amino]-2-pyridinyl]-2-propan-2-yl-6-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one (CID 89043883) is 1-[6-[ethenyl-[(1Z,3Z)-penta-1,3-dienyl]amino]-2-pyridinyl]-2-propan-2-yl-6-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 1-[6-[ethenyl-[(1Z,3Z)-penta-1,3-dienyl]amino]-2-pyridinyl]-2-propan-2-yl-6-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 1-[6-[ethenyl-[(1Z,3Z)-penta-1,3-dienyl]amino]-2-pyridinyl]-2-propan-2-yl-6-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one is C=CN(/C=C\C=C/C)c1cccc(-n2c3nc(Nc4ccc5c(c4)CN(C)CC5(C)C)ncc3c(=O)n2C(C)C)n1.

What is the InChIKey of 1-[6-[ethenyl-[(1Z,3Z)-penta-1,3-dienyl]amino]-2-pyridinyl]-2-propan-2-yl-6-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is QOOQPXQJZBGDGD-QUTMMMPJSA-N. The full InChI is InChI=1S/C32H38N8O/c1-8-10-11-17-38(9-2)27-13-12-14-28(35-27)40-29-25(30(41)39(40)22(3)4)19-33-31(36-29)34-24-15-16-26-23(18-24)20-37(7)21-32(26,5)6/h8-19,22H,2,20-21H2,1,3-7H3,(H,33,34,36)/b10-8-,17-11-.

What are the key properties of 1-[6-[ethenyl-[(1Z,3Z)-penta-1,3-dienyl]amino]-2-pyridinyl]-2-propan-2-yl-6-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one?

1-[6-[ethenyl-[(1Z,3Z)-penta-1,3-dienyl]amino]-2-pyridinyl]-2-propan-2-yl-6-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 550.71 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[ethenyl-[(1Z,3Z)-penta-1,3-dienyl]amino]-2-pyridinyl]-2-propan-2-yl-6-[(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 89043883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).