4-isoquinolin-4-yl-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine

C₂₇H₂₀N₈ — CID 117078762

About 4-isoquinolin-4-yl-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine

4-isoquinolin-4-yl-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine (PubChem CID 117078762) has the molecular formula C₂₇H₂₀N₈ and a molecular weight of 456.51 g/mol. Its IUPAC name is 4-isoquinolin-4-yl-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-isoquinolin-4-yl-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
• PubChem CID: 117078762
• Molecular Formula: C₂₇H₂₀N₈
• Molecular Weight: 456.51 g/mol
• Exact Mass: 456.18
• IUPAC Name: 4-isoquinolin-4-yl-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
• SMILES: Cc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cncc6ccccc56)n4)cc3)n2)cn1
• InChI: InChI=1S/C27H20N8/c1-18-6-7-20(15-30-18)26-31-17-35(34-26)22-10-8-21(9-11-22)32-27-29-13-12-25(33-27)24-16-28-14-19-4-2-3-5-23(19)24/h2-17H,1H3,(H,29,32,33)
• InChIKey: VGIQIWHCALZBHI-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 94.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.51
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-isoquinolin-4-yl-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?

The IUPAC name of 4-isoquinolin-4-yl-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine (CID 117078762) is 4-isoquinolin-4-yl-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine.

What is the SMILES notation for 4-isoquinolin-4-yl-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?

The canonical SMILES for 4-isoquinolin-4-yl-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine is Cc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cncc6ccccc56)n4)cc3)n2)cn1.

What is the InChIKey of 4-isoquinolin-4-yl-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?

The InChIKey is VGIQIWHCALZBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N8/c1-18-6-7-20(15-30-18)26-31-17-35(34-26)22-10-8-21(9-11-22)32-27-29-13-12-25(33-27)24-16-28-14-19-4-2-3-5-23(19)24/h2-17H,1H3,(H,29,32,33).

What are the key properties of 4-isoquinolin-4-yl-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine?

4-isoquinolin-4-yl-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine has a molecular weight of 456.51 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-isoquinolin-4-yl-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 117078762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117078762 — identifiers, structure, computed properties (public domain)

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