1-[2-[[[2-[4-(methylamino)piperidin-1-yl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-N-(4-methylpenta-1,3-dien-2-yl)isoquinolin-6-amine

C36H43N9 — CID 169186976

About 1-[2-[[[2-[4-(methylamino)piperidin-1-yl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-N-(4-methylpenta-1,3-dien-2-yl)isoquinolin-6-amine

1-[2-[[[2-[4-(methylamino)piperidin-1-yl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-N-(4-methylpenta-1,3-dien-2-yl)isoquinolin-6-amine (PubChem CID 169186976) has the molecular formula C36H43N9 and a molecular weight of 601.80 g/mol. Its IUPAC name is 1-[2-[[[2-[4-(methylamino)piperidin-1-yl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-N-(4-methylpenta-1,3-dien-2-yl)isoquinolin-6-amine.

Molecular Properties

• Compound Name: 1-[2-[[[2-[4-(methylamino)piperidin-1-yl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-N-(4-methylpenta-1,3-dien-2-yl)isoquinolin-6-amine
• PubChem CID: 169186976
• Molecular Formula: C36H43N9
• Molecular Weight: 601.80 g/mol
• Exact Mass: 601.36
• IUPAC Name: 1-[2-[[[2-[4-(methylamino)piperidin-1-yl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-N-(4-methylpenta-1,3-dien-2-yl)isoquinolin-6-amine
• SMILES: C=C(C=C(C)C)Nc1ccc2c(-c3ccccc3CNc3nc(N4CCC(NC)CC4)nc4c(C(C)C)cnn34)nccc2c1
• InChI: InChI=1S/C36H43N9/c1-23(2)19-25(5)41-29-11-12-31-26(20-29)13-16-38-33(31)30-10-8-7-9-27(30)21-39-35-43-36(44-17-14-28(37-6)15-18-44)42-34-32(24(3)4)22-40-45(34)35/h7-13,16,19-20,22,24,28,37,41H,5,14-15,17-18,21H2,1-4,6H3,(H,39,42,43)
• InChIKey: LRDYSTPGOOQMQL-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 95.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.80
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	3
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-[2-[[[2-[4-(methylamino)piperidin-1-yl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-N-(4-methylpenta-1,3-dien-2-yl)isoquinolin-6-amine?

The IUPAC name of 1-[2-[[[2-[4-(methylamino)piperidin-1-yl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-N-(4-methylpenta-1,3-dien-2-yl)isoquinolin-6-amine (CID 169186976) is 1-[2-[[[2-[4-(methylamino)piperidin-1-yl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-N-(4-methylpenta-1,3-dien-2-yl)isoquinolin-6-amine.

What is the SMILES notation for 1-[2-[[[2-[4-(methylamino)piperidin-1-yl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-N-(4-methylpenta-1,3-dien-2-yl)isoquinolin-6-amine?

The canonical SMILES for 1-[2-[[[2-[4-(methylamino)piperidin-1-yl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-N-(4-methylpenta-1,3-dien-2-yl)isoquinolin-6-amine is C=C(C=C(C)C)Nc1ccc2c(-c3ccccc3CNc3nc(N4CCC(NC)CC4)nc4c(C(C)C)cnn34)nccc2c1.

What is the InChIKey of 1-[2-[[[2-[4-(methylamino)piperidin-1-yl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-N-(4-methylpenta-1,3-dien-2-yl)isoquinolin-6-amine?

The InChIKey is LRDYSTPGOOQMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N9/c1-23(2)19-25(5)41-29-11-12-31-26(20-29)13-16-38-33(31)30-10-8-7-9-27(30)21-39-35-43-36(44-17-14-28(37-6)15-18-44)42-34-32(24(3)4)22-40-45(34)35/h7-13,16,19-20,22,24,28,37,41H,5,14-15,17-18,21H2,1-4,6H3,(H,39,42,43).

What are the key properties of 1-[2-[[[2-[4-(methylamino)piperidin-1-yl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-N-(4-methylpenta-1,3-dien-2-yl)isoquinolin-6-amine?

1-[2-[[[2-[4-(methylamino)piperidin-1-yl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-N-(4-methylpenta-1,3-dien-2-yl)isoquinolin-6-amine has a molecular weight of 601.80 g/mol, XLogP of 7.16, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[[2-[4-(methylamino)piperidin-1-yl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-N-(4-methylpenta-1,3-dien-2-yl)isoquinolin-6-amine is sourced from PubChem (CID 169186976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).