(Z,4E)-4-[6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-[methyl(propan-2-yl)hydrazinylidene]but-2-enal

C27H34N8O2 — CID 170251709

About (Z,4E)-4-[6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-[methyl(propan-2-yl)hydrazinylidene]but-2-enal

(Z,4E)-4-[6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-[methyl(propan-2-yl)hydrazinylidene]but-2-enal (PubChem CID 170251709) has the molecular formula C27H34N8O2 and a molecular weight of 502.62 g/mol. Its IUPAC name is (Z,4E)-4-[6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-[methyl(propan-2-yl)hydrazinylidene]but-2-enal.

Molecular Properties

• Compound Name: (Z,4E)-4-[6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-[methyl(propan-2-yl)hydrazinylidene]but-2-enal
• PubChem CID: 170251709
• Molecular Formula: C27H34N8O2
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.28
• IUPAC Name: (Z,4E)-4-[6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-[methyl(propan-2-yl)hydrazinylidene]but-2-enal
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4(C)C)nc2n1C(/C=C\C=O)=N/N(C)C(C)C
• InChI: InChI=1S/C27H34N8O2/c1-7-12-34-25(37)21-16-29-26(30-20-10-11-22-19(14-20)15-28-17-27(22,4)5)31-24(21)35(34)23(9-8-13-36)32-33(6)18(2)3/h7-11,13-14,16,18,28H,1,12,15,17H2,2-6H3,(H,29,30,31)/b9-8-,32-23+
• InChIKey: AASUPWDCOUOKQR-XJPLPQMYSA-N
• XLogP: 3.16
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z,4E)-4-[6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-[methyl(propan-2-yl)hydrazinylidene]but-2-enal?

The IUPAC name of (Z,4E)-4-[6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-[methyl(propan-2-yl)hydrazinylidene]but-2-enal (CID 170251709) is (Z,4E)-4-[6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-[methyl(propan-2-yl)hydrazinylidene]but-2-enal.

What is the SMILES notation for (Z,4E)-4-[6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-[methyl(propan-2-yl)hydrazinylidene]but-2-enal?

The canonical SMILES for (Z,4E)-4-[6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-[methyl(propan-2-yl)hydrazinylidene]but-2-enal is C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4(C)C)nc2n1C(/C=C\C=O)=N/N(C)C(C)C.

What is the InChIKey of (Z,4E)-4-[6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-[methyl(propan-2-yl)hydrazinylidene]but-2-enal?

The InChIKey is AASUPWDCOUOKQR-XJPLPQMYSA-N. The full InChI is InChI=1S/C27H34N8O2/c1-7-12-34-25(37)21-16-29-26(30-20-10-11-22-19(14-20)15-28-17-27(22,4)5)31-24(21)35(34)23(9-8-13-36)32-33(6)18(2)3/h7-11,13-14,16,18,28H,1,12,15,17H2,2-6H3,(H,29,30,31)/b9-8-,32-23+.

What are the key properties of (Z,4E)-4-[6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-[methyl(propan-2-yl)hydrazinylidene]but-2-enal?

(Z,4E)-4-[6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-[methyl(propan-2-yl)hydrazinylidene]but-2-enal has a molecular weight of 502.62 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,4E)-4-[6-[(4,4-dimethyl-2,3-dihydro-1H-isoquinolin-7-yl)amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-[methyl(propan-2-yl)hydrazinylidene]but-2-enal is sourced from PubChem (CID 170251709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).