2-[3-[6-amino-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one

C26H22FN7O2 — CID 121468970

About 2-[3-[6-amino-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one

2-[3-[6-amino-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (PubChem CID 121468970) has the molecular formula C26H22FN7O2 and a molecular weight of 483.51 g/mol. Its IUPAC name is 2-[3-[6-amino-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-[3-[6-amino-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
• PubChem CID: 121468970
• Molecular Formula: C26H22FN7O2
• Molecular Weight: 483.51 g/mol
• Exact Mass: 483.18
• IUPAC Name: 2-[3-[6-amino-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
• SMILES: Nc1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Nc2cn[nH]c2)n1
• InChI: InChI=1S/C26H22FN7O2/c27-20-9-16(14-4-5-14)8-15-6-7-34(25(36)24(15)20)22-3-1-2-18(19(22)13-35)21-10-23(28)33-26(32-21)31-17-11-29-30-12-17/h1-3,6-12,14,35H,4-5,13H2,(H,29,30)(H3,28,31,32,33)
• InChIKey: NJGDFGACAXOPEH-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 134.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.51
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-amino-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?

The IUPAC name of 2-[3-[6-amino-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (CID 121468970) is 2-[3-[6-amino-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.

What is the SMILES notation for 2-[3-[6-amino-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?

The canonical SMILES for 2-[3-[6-amino-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is Nc1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Nc2cn[nH]c2)n1.

What is the InChIKey of 2-[3-[6-amino-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?

The InChIKey is NJGDFGACAXOPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN7O2/c27-20-9-16(14-4-5-14)8-15-6-7-34(25(36)24(15)20)22-3-1-2-18(19(22)13-35)21-10-23(28)33-26(32-21)31-17-11-29-30-12-17/h1-3,6-12,14,35H,4-5,13H2,(H,29,30)(H3,28,31,32,33).

What are the key properties of 2-[3-[6-amino-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?

2-[3-[6-amino-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one has a molecular weight of 483.51 g/mol, XLogP of 4.01, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-amino-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is sourced from PubChem (CID 121468970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).