5-N-[(1-aminoisoquinolin-6-yl)methyl]-2-N-methyl-2-N-[(1-methylpiperidin-4-yl)methyl]pyrazine-2,5-diamine

C22H29N7 — CID 166028313

About 5-N-[(1-aminoisoquinolin-6-yl)methyl]-2-N-methyl-2-N-[(1-methylpiperidin-4-yl)methyl]pyrazine-2,5-diamine

5-N-[(1-aminoisoquinolin-6-yl)methyl]-2-N-methyl-2-N-[(1-methylpiperidin-4-yl)methyl]pyrazine-2,5-diamine (PubChem CID 166028313) has the molecular formula C22H29N7 and a molecular weight of 391.52 g/mol. Its IUPAC name is 5-N-[(1-aminoisoquinolin-6-yl)methyl]-2-N-methyl-2-N-[(1-methylpiperidin-4-yl)methyl]pyrazine-2,5-diamine.

Molecular Properties

• Compound Name: 5-N-[(1-aminoisoquinolin-6-yl)methyl]-2-N-methyl-2-N-[(1-methylpiperidin-4-yl)methyl]pyrazine-2,5-diamine
• PubChem CID: 166028313
• Molecular Formula: C22H29N7
• Molecular Weight: 391.52 g/mol
• Exact Mass: 391.25
• IUPAC Name: 5-N-[(1-aminoisoquinolin-6-yl)methyl]-2-N-methyl-2-N-[(1-methylpiperidin-4-yl)methyl]pyrazine-2,5-diamine
• SMILES: CN1CCC(CN(C)c2cnc(NCc3ccc4c(N)nccc4c3)cn2)CC1
• InChI: InChI=1S/C22H29N7/c1-28-9-6-16(7-10-28)15-29(2)21-14-26-20(13-27-21)25-12-17-3-4-19-18(11-17)5-8-24-22(19)23/h3-5,8,11,13-14,16H,6-7,9-10,12,15H2,1-2H3,(H2,23,24)(H,25,26)
• InChIKey: DQWLCJAOGQTRJC-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 83.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.52
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-N-[(1-aminoisoquinolin-6-yl)methyl]-2-N-methyl-2-N-[(1-methylpiperidin-4-yl)methyl]pyrazine-2,5-diamine?

The IUPAC name of 5-N-[(1-aminoisoquinolin-6-yl)methyl]-2-N-methyl-2-N-[(1-methylpiperidin-4-yl)methyl]pyrazine-2,5-diamine (CID 166028313) is 5-N-[(1-aminoisoquinolin-6-yl)methyl]-2-N-methyl-2-N-[(1-methylpiperidin-4-yl)methyl]pyrazine-2,5-diamine.

What is the SMILES notation for 5-N-[(1-aminoisoquinolin-6-yl)methyl]-2-N-methyl-2-N-[(1-methylpiperidin-4-yl)methyl]pyrazine-2,5-diamine?

The canonical SMILES for 5-N-[(1-aminoisoquinolin-6-yl)methyl]-2-N-methyl-2-N-[(1-methylpiperidin-4-yl)methyl]pyrazine-2,5-diamine is CN1CCC(CN(C)c2cnc(NCc3ccc4c(N)nccc4c3)cn2)CC1.

What is the InChIKey of 5-N-[(1-aminoisoquinolin-6-yl)methyl]-2-N-methyl-2-N-[(1-methylpiperidin-4-yl)methyl]pyrazine-2,5-diamine?

The InChIKey is DQWLCJAOGQTRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7/c1-28-9-6-16(7-10-28)15-29(2)21-14-26-20(13-27-21)25-12-17-3-4-19-18(11-17)5-8-24-22(19)23/h3-5,8,11,13-14,16H,6-7,9-10,12,15H2,1-2H3,(H2,23,24)(H,25,26).

What are the key properties of 5-N-[(1-aminoisoquinolin-6-yl)methyl]-2-N-methyl-2-N-[(1-methylpiperidin-4-yl)methyl]pyrazine-2,5-diamine?

5-N-[(1-aminoisoquinolin-6-yl)methyl]-2-N-methyl-2-N-[(1-methylpiperidin-4-yl)methyl]pyrazine-2,5-diamine has a molecular weight of 391.52 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[(1-aminoisoquinolin-6-yl)methyl]-2-N-methyl-2-N-[(1-methylpiperidin-4-yl)methyl]pyrazine-2,5-diamine is sourced from PubChem (CID 166028313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).