6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[4-(piperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one

C37H32FN5O3 — CID 118729175

About 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[4-(piperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one

6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[4-(piperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one (PubChem CID 118729175) has the molecular formula C37H32FN5O3 and a molecular weight of 613.69 g/mol. Its IUPAC name is 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[4-(piperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[4-(piperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one
• PubChem CID: 118729175
• Molecular Formula: C37H32FN5O3
• Molecular Weight: 613.69 g/mol
• Exact Mass: 613.25
• IUPAC Name: 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[4-(piperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one
• SMILES: O=C(c1ccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)cc1)N1CCCCC1
• InChI: InChI=1S/C37H32FN5O3/c38-30-18-26(22-7-8-22)17-25-13-16-43(37(46)33(25)30)32-6-4-5-27(29(32)20-44)34-28-19-31(41-35(28)40-21-39-34)23-9-11-24(12-10-23)36(45)42-14-2-1-3-15-42/h4-6,9-13,16-19,21-22,44H,1-3,7-8,14-15,20H2,(H,39,40,41)
• InChIKey: FMWZPFXDAGFGQY-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 104.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.69
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[4-(piperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one (CID 118729175) is 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[4-(piperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one.

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

The canonical SMILES for 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[4-(piperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one is O=C(c1ccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)cc1)N1CCCCC1.

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

The InChIKey is FMWZPFXDAGFGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32FN5O3/c38-30-18-26(22-7-8-22)17-25-13-16-43(37(46)33(25)30)32-6-4-5-27(29(32)20-44)34-28-19-31(41-35(28)40-21-39-34)23-9-11-24(12-10-23)36(45)42-14-2-1-3-15-42/h4-6,9-13,16-19,21-22,44H,1-3,7-8,14-15,20H2,(H,39,40,41).

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

6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[4-(piperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one has a molecular weight of 613.69 g/mol, XLogP of 6.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[6-[4-(piperidine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]isoquinolin-1-one is sourced from PubChem (CID 118729175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).