4-cyclopropyl-2-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-isoquinolin-1-amine

C28H26N6O — CID 66731435

About 4-cyclopropyl-2-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-isoquinolin-1-amine

4-cyclopropyl-2-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-isoquinolin-1-amine (PubChem CID 66731435) has the molecular formula C28H26N6O and a molecular weight of 462.56 g/mol. Its IUPAC name is 4-cyclopropyl-2-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-isoquinolin-1-amine.

Molecular Properties

• Compound Name: 4-cyclopropyl-2-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-isoquinolin-1-amine
• PubChem CID: 66731435
• Molecular Formula: C28H26N6O
• Molecular Weight: 462.56 g/mol
• Exact Mass: 462.22
• IUPAC Name: 4-cyclopropyl-2-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-isoquinolin-1-amine
• SMILES: CNc1nccc(-c2cccnc2Oc2ccc(N3C=C(C4CC4)c4ccccc4C3N)cc2)n1
• InChI: InChI=1S/C28H26N6O/c1-30-28-32-16-14-25(33-28)23-7-4-15-31-27(23)35-20-12-10-19(11-13-20)34-17-24(18-8-9-18)21-5-2-3-6-22(21)26(34)29/h2-7,10-18,26H,8-9,29H2,1H3,(H,30,32,33)
• InChIKey: QCZHBVPGUSZHRC-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 89.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.56
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-isoquinolin-1-amine?

The IUPAC name of 4-cyclopropyl-2-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-isoquinolin-1-amine (CID 66731435) is 4-cyclopropyl-2-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-isoquinolin-1-amine.

What is the SMILES notation for 4-cyclopropyl-2-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-isoquinolin-1-amine?

The canonical SMILES for 4-cyclopropyl-2-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-isoquinolin-1-amine is CNc1nccc(-c2cccnc2Oc2ccc(N3C=C(C4CC4)c4ccccc4C3N)cc2)n1.

What is the InChIKey of 4-cyclopropyl-2-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-isoquinolin-1-amine?

The InChIKey is QCZHBVPGUSZHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O/c1-30-28-32-16-14-25(33-28)23-7-4-15-31-27(23)35-20-12-10-19(11-13-20)34-17-24(18-8-9-18)21-5-2-3-6-22(21)26(34)29/h2-7,10-18,26H,8-9,29H2,1H3,(H,30,32,33).

What are the key properties of 4-cyclopropyl-2-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-isoquinolin-1-amine?

4-cyclopropyl-2-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-isoquinolin-1-amine has a molecular weight of 462.56 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-2-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1H-isoquinolin-1-amine is sourced from PubChem (CID 66731435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).