2-[3-[2-amino-6-[5-(2-methoxyethylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one

C33H30FN7O3 — CID 139529658

About 2-[3-[2-amino-6-[5-(2-methoxyethylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one

2-[3-[2-amino-6-[5-(2-methoxyethylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (PubChem CID 139529658) has the molecular formula C33H30FN7O3 and a molecular weight of 591.65 g/mol. Its IUPAC name is 2-[3-[2-amino-6-[5-(2-methoxyethylamino)-3-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-[5-(2-methoxyethylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
• PubChem CID: 139529658
• Molecular Formula: C33H30FN7O3
• Molecular Weight: 591.65 g/mol
• Exact Mass: 591.24
• IUPAC Name: 2-[3-[2-amino-6-[5-(2-methoxyethylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
• SMILES: COCCNc1cncc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)nc(N)nc3[nH]2)c1
• InChI: InChI=1S/C33H30FN7O3/c1-44-10-8-37-22-12-21(15-36-16-22)27-14-24-30(39-33(35)40-31(24)38-27)23-3-2-4-28(25(23)17-42)41-9-7-19-11-20(18-5-6-18)13-26(34)29(19)32(41)43/h2-4,7,9,11-16,18,37,42H,5-6,8,10,17H2,1H3,(H3,35,38,39,40)
• InChIKey: GRTJZLIFZQNKJW-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 143.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.65
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-amino-6-[5-(2-methoxyethylamino)-3-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-[5-(2-methoxyethylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one (CID 139529658) is 2-[3-[2-amino-6-[5-(2-methoxyethylamino)-3-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-[5-(2-methoxyethylamino)-3-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-[5-(2-methoxyethylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is COCCNc1cncc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)nc(N)nc3[nH]2)c1.

What is the InChIKey of 2-[3-[2-amino-6-[5-(2-methoxyethylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?

The InChIKey is GRTJZLIFZQNKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN7O3/c1-44-10-8-37-22-12-21(15-36-16-22)27-14-24-30(39-33(35)40-31(24)38-27)23-3-2-4-28(25(23)17-42)41-9-7-19-11-20(18-5-6-18)13-26(34)29(19)32(41)43/h2-4,7,9,11-16,18,37,42H,5-6,8,10,17H2,1H3,(H3,35,38,39,40).

What are the key properties of 2-[3-[2-amino-6-[5-(2-methoxyethylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one?

2-[3-[2-amino-6-[5-(2-methoxyethylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one has a molecular weight of 591.65 g/mol, XLogP of 5.14, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-amino-6-[5-(2-methoxyethylamino)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one is sourced from PubChem (CID 139529658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).