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

C33H31FN6O3 — CID 121468958

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

2-[3-[6-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (PubChem CID 121468958) has the molecular formula C33H31FN6O3 and a molecular weight of 578.65 g/mol. Its IUPAC name is 2-[3-[6-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-[3-[6-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
• PubChem CID: 121468958
• Molecular Formula: C33H31FN6O3
• Molecular Weight: 578.65 g/mol
• Exact Mass: 578.24
• IUPAC Name: 2-[3-[6-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
• SMILES: Nc1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Nc2ccc(N3CCOCC3)cc2)n1
• InChI: InChI=1S/C33H31FN6O3/c34-27-17-22(20-4-5-20)16-21-10-11-40(32(42)31(21)27)29-3-1-2-25(26(29)19-41)28-18-30(35)38-33(37-28)36-23-6-8-24(9-7-23)39-12-14-43-15-13-39/h1-3,6-11,16-18,20,41H,4-5,12-15,19H2,(H3,35,36,37,38)
• InChIKey: YRMGJROQCCLWRD-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 118.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.65
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[3-[6-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (CID 121468958) is 2-[3-[6-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.

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

The canonical SMILES for 2-[3-[6-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is Nc1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Nc2ccc(N3CCOCC3)cc2)n1.

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

The InChIKey is YRMGJROQCCLWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN6O3/c34-27-17-22(20-4-5-20)16-21-10-11-40(32(42)31(21)27)29-3-1-2-25(26(29)19-41)28-18-30(35)38-33(37-28)36-23-6-8-24(9-7-23)39-12-14-43-15-13-39/h1-3,6-11,16-18,20,41H,4-5,12-15,19H2,(H3,35,36,37,38).

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

2-[3-[6-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one has a molecular weight of 578.65 g/mol, XLogP of 5.12, 7 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-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is sourced from PubChem (CID 121468958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).