4-[4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzamide

C₃₄H₂₈FN₅O₃ — CID 118728180

About 4-[4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzamide

4-[4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzamide (PubChem CID 118728180) has the molecular formula C₃₄H₂₈FN₅O₃ and a molecular weight of 573.63 g/mol. Its IUPAC name is 4-[4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzamide
• PubChem CID: 118728180
• Molecular Formula: C₃₄H₂₈FN₅O₃
• Molecular Weight: 573.63 g/mol
• Exact Mass: 573.22
• IUPAC Name: 4-[4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1ccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ncnc3[nH]2)cc1
• InChI: InChI=1S/C34H28FN5O3/c1-39(2)33(42)21-10-8-20(9-11-21)28-16-25-31(36-18-37-32(25)38-28)24-4-3-5-29(26(24)17-41)40-13-12-22-14-23(19-6-7-19)15-27(35)30(22)34(40)43/h3-5,8-16,18-19,41H,6-7,17H2,1-2H3,(H,36,37,38)
• InChIKey: VZPFZJCTIHOMPP-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 104.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.63
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzamide (CID 118728180) is 4-[4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzamide.

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

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

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

The InChIKey is VZPFZJCTIHOMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28FN5O3/c1-39(2)33(42)21-10-8-20(9-11-21)28-16-25-31(36-18-37-32(25)38-28)24-4-3-5-29(26(24)17-41)40-13-12-22-14-23(19-6-7-19)15-27(35)30(22)34(40)43/h3-5,8-16,18-19,41H,6-7,17H2,1-2H3,(H,36,37,38).

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

4-[4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzamide has a molecular weight of 573.63 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)-2-(hydroxymethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 118728180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118728180 — identifiers, structure, computed properties (public domain)

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