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

C30H28FN7O3 — CID 121468962

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

2-[3-[6-amino-2-[[1-[1-(hydroxymethyl)cyclopropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (PubChem CID 121468962) has the molecular formula C30H28FN7O3 and a molecular weight of 553.60 g/mol. Its IUPAC name is 2-[3-[6-amino-2-[[1-[1-(hydroxymethyl)cyclopropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-[3-[6-amino-2-[[1-[1-(hydroxymethyl)cyclopropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
• PubChem CID: 121468962
• Molecular Formula: C30H28FN7O3
• Molecular Weight: 553.60 g/mol
• Exact Mass: 553.22
• IUPAC Name: 2-[3-[6-amino-2-[[1-[1-(hydroxymethyl)cyclopropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
• SMILES: Nc1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Nc2cnn(C3(CO)CC3)c2)n1
• InChI: InChI=1S/C30H28FN7O3/c31-23-11-19(17-4-5-17)10-18-6-9-37(28(41)27(18)23)25-3-1-2-21(22(25)15-39)24-12-26(32)36-29(35-24)34-20-13-33-38(14-20)30(16-40)7-8-30/h1-3,6,9-14,17,39-40H,4-5,7-8,15-16H2,(H3,32,34,35,36)
• InChIKey: WJDRBYPVTUHZJH-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 144.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.60
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[3-[6-amino-2-[[1-[1-(hydroxymethyl)cyclopropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (CID 121468962) is 2-[3-[6-amino-2-[[1-[1-(hydroxymethyl)cyclopropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.

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

The canonical SMILES for 2-[3-[6-amino-2-[[1-[1-(hydroxymethyl)cyclopropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is Nc1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Nc2cnn(C3(CO)CC3)c2)n1.

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

The InChIKey is WJDRBYPVTUHZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN7O3/c31-23-11-19(17-4-5-17)10-18-6-9-37(28(41)27(18)23)25-3-1-2-21(22(25)15-39)24-12-26(32)36-29(35-24)34-20-13-33-38(14-20)30(16-40)7-8-30/h1-3,6,9-14,17,39-40H,4-5,7-8,15-16H2,(H3,32,34,35,36).

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

2-[3-[6-amino-2-[[1-[1-(hydroxymethyl)cyclopropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one has a molecular weight of 553.60 g/mol, XLogP of 3.96, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-amino-2-[[1-[1-(hydroxymethyl)cyclopropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is sourced from PubChem (CID 121468962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).