8-cyclopropyl-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)isoquinolin-1-amine

C26H29FN6 — CID 176567493

About 8-cyclopropyl-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)isoquinolin-1-amine

8-cyclopropyl-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)isoquinolin-1-amine (PubChem CID 176567493) has the molecular formula C26H29FN6 and a molecular weight of 444.56 g/mol. Its IUPAC name is 8-cyclopropyl-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)isoquinolin-1-amine.

Molecular Properties

• Compound Name: 8-cyclopropyl-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)isoquinolin-1-amine
• PubChem CID: 176567493
• Molecular Formula: C26H29FN6
• Molecular Weight: 444.56 g/mol
• Exact Mass: 444.24
• IUPAC Name: 8-cyclopropyl-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)isoquinolin-1-amine
• SMILES: C[C@@H]1CN(c2cc(C3CC3)c3c(Nc4cc(F)c5nn(C)cc5c4)nccc3c2)C[C@H](C)N1
• InChI: InChI=1S/C26H29FN6/c1-15-12-33(13-16(2)29-15)21-9-18-6-7-28-26(24(18)22(11-21)17-4-5-17)30-20-8-19-14-32(3)31-25(19)23(27)10-20/h6-11,14-17,29H,4-5,12-13H2,1-3H3,(H,28,30)/t15-,16+
• InChIKey: DJOHEXMNFDDKQL-IYBDPMFKSA-N
• XLogP: 5.07
• TPSA: 58.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.56
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)isoquinolin-1-amine?

The IUPAC name of 8-cyclopropyl-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)isoquinolin-1-amine (CID 176567493) is 8-cyclopropyl-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)isoquinolin-1-amine.

What is the SMILES notation for 8-cyclopropyl-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)isoquinolin-1-amine?

The canonical SMILES for 8-cyclopropyl-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)isoquinolin-1-amine is C[C@@H]1CN(c2cc(C3CC3)c3c(Nc4cc(F)c5nn(C)cc5c4)nccc3c2)C[C@H](C)N1.

What is the InChIKey of 8-cyclopropyl-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)isoquinolin-1-amine?

The InChIKey is DJOHEXMNFDDKQL-IYBDPMFKSA-N. The full InChI is InChI=1S/C26H29FN6/c1-15-12-33(13-16(2)29-15)21-9-18-6-7-28-26(24(18)22(11-21)17-4-5-17)30-20-8-19-14-32(3)31-25(19)23(27)10-20/h6-11,14-17,29H,4-5,12-13H2,1-3H3,(H,28,30)/t15-,16+.

What are the key properties of 8-cyclopropyl-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)isoquinolin-1-amine?

8-cyclopropyl-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)isoquinolin-1-amine has a molecular weight of 444.56 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyclopropyl-6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-N-(7-fluoro-2-methylindazol-5-yl)isoquinolin-1-amine is sourced from PubChem (CID 176567493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).