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

C31H26FN7O2 — CID 139529639

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

2-[3-[2-amino-6-[2-(methylamino)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (PubChem CID 139529639) has the molecular formula C31H26FN7O2 and a molecular weight of 547.59 g/mol. Its IUPAC name is 2-[3-[2-amino-6-[2-(methylamino)-4-pyridinyl]-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-[2-(methylamino)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
• PubChem CID: 139529639
• Molecular Formula: C31H26FN7O2
• Molecular Weight: 547.59 g/mol
• Exact Mass: 547.21
• IUPAC Name: 2-[3-[2-amino-6-[2-(methylamino)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
• SMILES: CNc1cc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)nc(N)nc3[nH]2)ccn1
• InChI: InChI=1S/C31H26FN7O2/c1-34-26-13-17(7-9-35-26)24-14-21-28(37-31(33)38-29(21)36-24)20-3-2-4-25(22(20)15-40)39-10-8-18-11-19(16-5-6-16)12-23(32)27(18)30(39)41/h2-4,7-14,16,40H,5-6,15H2,1H3,(H,34,35)(H3,33,36,37,38)
• InChIKey: RZPMQEOKYLYKOO-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 134.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.59
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-amino-6-[2-(methylamino)-4-pyridinyl]-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-[2-(methylamino)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (CID 139529639) is 2-[3-[2-amino-6-[2-(methylamino)-4-pyridinyl]-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-[2-(methylamino)-4-pyridinyl]-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-[2-(methylamino)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is CNc1cc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)nc(N)nc3[nH]2)ccn1.

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

The InChIKey is RZPMQEOKYLYKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN7O2/c1-34-26-13-17(7-9-35-26)24-14-21-28(37-31(33)38-29(21)36-24)20-3-2-4-25(22(20)15-40)39-10-8-18-11-19(16-5-6-16)12-23(32)27(18)30(39)41/h2-4,7-14,16,40H,5-6,15H2,1H3,(H,34,35)(H3,33,36,37,38).

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

2-[3-[2-amino-6-[2-(methylamino)-4-pyridinyl]-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 5.12, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-amino-6-[2-(methylamino)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is sourced from PubChem (CID 139529639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).