(E)-1-(4-methylphenyl)-4-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-ene-1,4-dione

C31H32N6O2 — CID 162669042

About (E)-1-(4-methylphenyl)-4-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-ene-1,4-dione

(E)-1-(4-methylphenyl)-4-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-ene-1,4-dione (PubChem CID 162669042) has the molecular formula C31H32N6O2 and a molecular weight of 520.64 g/mol. Its IUPAC name is (E)-1-(4-methylphenyl)-4-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-ene-1,4-dione.

Molecular Properties

• Compound Name: (E)-1-(4-methylphenyl)-4-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-ene-1,4-dione
• PubChem CID: 162669042
• Molecular Formula: C31H32N6O2
• Molecular Weight: 520.64 g/mol
• Exact Mass: 520.26
• IUPAC Name: (E)-1-(4-methylphenyl)-4-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-ene-1,4-dione
• SMILES: Cc1ccc(C(=O)/C=C/C(=O)N2CCc3ccc(Nc4ncc(C)c(-c5cnn(C(C)C)c5)n4)cc3C2)cc1
• InChI: InChI=1S/C31H32N6O2/c1-20(2)37-19-26(17-33-37)30-22(4)16-32-31(35-30)34-27-10-9-23-13-14-36(18-25(23)15-27)29(39)12-11-28(38)24-7-5-21(3)6-8-24/h5-12,15-17,19-20H,13-14,18H2,1-4H3,(H,32,34,35)/b12-11+
• InChIKey: WQBKMBBBWFAMFH-VAWYXSNFSA-N
• XLogP: 5.61
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.64
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methylphenyl)-4-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-ene-1,4-dione?

The IUPAC name of (E)-1-(4-methylphenyl)-4-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-ene-1,4-dione (CID 162669042) is (E)-1-(4-methylphenyl)-4-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-ene-1,4-dione.

What is the SMILES notation for (E)-1-(4-methylphenyl)-4-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-ene-1,4-dione?

The canonical SMILES for (E)-1-(4-methylphenyl)-4-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-ene-1,4-dione is Cc1ccc(C(=O)/C=C/C(=O)N2CCc3ccc(Nc4ncc(C)c(-c5cnn(C(C)C)c5)n4)cc3C2)cc1.

What is the InChIKey of (E)-1-(4-methylphenyl)-4-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-ene-1,4-dione?

The InChIKey is WQBKMBBBWFAMFH-VAWYXSNFSA-N. The full InChI is InChI=1S/C31H32N6O2/c1-20(2)37-19-26(17-33-37)30-22(4)16-32-31(35-30)34-27-10-9-23-13-14-36(18-25(23)15-27)29(39)12-11-28(38)24-7-5-21(3)6-8-24/h5-12,15-17,19-20H,13-14,18H2,1-4H3,(H,32,34,35)/b12-11+.

What are the key properties of (E)-1-(4-methylphenyl)-4-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-ene-1,4-dione?

(E)-1-(4-methylphenyl)-4-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-ene-1,4-dione has a molecular weight of 520.64 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(4-methylphenyl)-4-[7-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-ene-1,4-dione is sourced from PubChem (CID 162669042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).