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

C32H26FN5O3 — CID 139529634

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

2-[3-[2-amino-6-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (PubChem CID 139529634) has the molecular formula C32H26FN5O3 and a molecular weight of 547.59 g/mol. Its IUPAC name is 2-[3-[2-amino-6-(4-methoxyphenyl)-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-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
• PubChem CID: 139529634
• Molecular Formula: C32H26FN5O3
• Molecular Weight: 547.59 g/mol
• Exact Mass: 547.20
• IUPAC Name: 2-[3-[2-amino-6-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
• SMILES: COc1ccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)nc(N)nc3[nH]2)cc1
• InChI: InChI=1S/C32H26FN5O3/c1-41-21-9-7-18(8-10-21)26-15-23-29(36-32(34)37-30(23)35-26)22-3-2-4-27(24(22)16-39)38-12-11-19-13-20(17-5-6-17)14-25(33)28(19)31(38)40/h2-4,7-15,17,39H,5-6,16H2,1H3,(H3,34,35,36,37)
• InChIKey: APQBQBHHFCGBBR-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.59
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-amino-6-(4-methoxyphenyl)-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-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (CID 139529634) is 2-[3-[2-amino-6-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is COc1ccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)nc(N)nc3[nH]2)cc1.

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

The InChIKey is APQBQBHHFCGBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN5O3/c1-41-21-9-7-18(8-10-21)26-15-23-29(36-32(34)37-30(23)35-26)22-3-2-4-27(24(22)16-39)38-12-11-19-13-20(17-5-6-17)14-25(33)28(19)31(38)40/h2-4,7-15,17,39H,5-6,16H2,1H3,(H3,34,35,36,37).

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

2-[3-[2-amino-6-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one has a molecular weight of 547.59 g/mol, XLogP of 5.70, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-amino-6-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is sourced from PubChem (CID 139529634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).