2-[3-(2-amino-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one

C31H24FN5O2 — CID 134558509

About 2-[3-(2-amino-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one

2-[3-(2-amino-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (PubChem CID 134558509) has the molecular formula C31H24FN5O2 and a molecular weight of 517.56 g/mol. Its IUPAC name is 2-[3-(2-amino-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.

Molecular Properties

• Compound Name: 2-[3-(2-amino-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
• PubChem CID: 134558509
• Molecular Formula: C31H24FN5O2
• Molecular Weight: 517.56 g/mol
• Exact Mass: 517.19
• IUPAC Name: 2-[3-(2-amino-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
• SMILES: Nc1nc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)c2cc(-c3ccccc3)[nH]c2n1
• InChI: InChI=1S/C31H24FN5O2/c32-24-14-20(17-9-10-17)13-19-11-12-37(30(39)27(19)24)26-8-4-7-21(23(26)16-38)28-22-15-25(18-5-2-1-3-6-18)34-29(22)36-31(33)35-28/h1-8,11-15,17,38H,9-10,16H2,(H3,33,34,35,36)
• InChIKey: LMDOZUOBAVPHAR-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 109.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.56
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-amino-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?

The IUPAC name of 2-[3-(2-amino-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (CID 134558509) is 2-[3-(2-amino-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one.

What is the SMILES notation for 2-[3-(2-amino-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?

The canonical SMILES for 2-[3-(2-amino-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is Nc1nc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)c2cc(-c3ccccc3)[nH]c2n1.

What is the InChIKey of 2-[3-(2-amino-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?

The InChIKey is LMDOZUOBAVPHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN5O2/c32-24-14-20(17-9-10-17)13-19-11-12-37(30(39)27(19)24)26-8-4-7-21(23(26)16-38)28-22-15-25(18-5-2-1-3-6-18)34-29(22)36-31(33)35-28/h1-8,11-15,17,38H,9-10,16H2,(H3,33,34,35,36).

What are the key properties of 2-[3-(2-amino-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?

2-[3-(2-amino-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one has a molecular weight of 517.56 g/mol, XLogP of 5.69, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-amino-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is sourced from PubChem (CID 134558509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).