2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;hydrochloride

C27H25ClFN7O2 — CID 121468986

About 2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;hydrochloride

2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;hydrochloride (PubChem CID 121468986) has the molecular formula C27H25ClFN7O2 and a molecular weight of 534.00 g/mol. Its IUPAC name is 2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;hydrochloride
• PubChem CID: 121468986
• Molecular Formula: C27H25ClFN7O2
• Molecular Weight: 534.00 g/mol
• Exact Mass: 533.17
• IUPAC Name: 2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;hydrochloride
• SMILES: Cl.Cn1cc(Nc2nc(N)cc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1
• InChI: InChI=1S/C27H24FN7O2.ClH/c1-34-13-18(12-30-34)31-27-32-22(11-24(29)33-27)19-3-2-4-23(20(19)14-36)35-8-7-16-9-17(15-5-6-15)10-21(28)25(16)26(35)37;/h2-4,7-13,15,36H,5-6,14H2,1H3,(H3,29,31,32,33);1H
• InChIKey: XIOOVJDSRFBDMR-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 123.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.00
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;hydrochloride (CID 121468986) is 2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;hydrochloride.

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

The canonical SMILES for 2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;hydrochloride is Cl.Cn1cc(Nc2nc(N)cc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1.

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

The InChIKey is XIOOVJDSRFBDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O2.ClH/c1-34-13-18(12-30-34)31-27-32-22(11-24(29)33-27)19-3-2-4-23(20(19)14-36)35-8-7-16-9-17(15-5-6-15)10-21(28)25(16)26(35)37;/h2-4,7-13,15,36H,5-6,14H2,1H3,(H3,29,31,32,33);1H.

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

2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;hydrochloride has a molecular weight of 534.00 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-amino-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one;hydrochloride is sourced from PubChem (CID 121468986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).