N-[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]-2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-amine

C27H31F2N7O — CID 123456295

About N-[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]-2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-amine

N-[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]-2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-amine (PubChem CID 123456295) has the molecular formula C27H31F2N7O and a molecular weight of 507.59 g/mol. Its IUPAC name is N-[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]-2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-amine.

Molecular Properties

• Compound Name: N-[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]-2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-amine
• PubChem CID: 123456295
• Molecular Formula: C27H31F2N7O
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.26
• IUPAC Name: N-[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]-2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-amine
• SMILES: CC1CC(N)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(COC(C)C)cc4F)nn23)C1
• InChI: InChI=1S/C27H31F2N7O/c1-16(2)37-15-18-9-21(28)26(22(29)10-18)23-5-4-20-11-32-27(36(20)34-23)33-24-12-31-7-6-25(24)35-13-17(3)8-19(30)14-35/h4-7,9-12,16-17,19H,8,13-15,30H2,1-3H3,(H,32,33)
• InChIKey: PMJRQVGXNNIKKQ-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 93.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]-2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-amine?

The IUPAC name of N-[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]-2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-amine (CID 123456295) is N-[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]-2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-amine.

What is the SMILES notation for N-[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]-2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-amine?

The canonical SMILES for N-[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]-2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-amine is CC1CC(N)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(COC(C)C)cc4F)nn23)C1.

What is the InChIKey of N-[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]-2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-amine?

The InChIKey is PMJRQVGXNNIKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N7O/c1-16(2)37-15-18-9-21(28)26(22(29)10-18)23-5-4-20-11-32-27(36(20)34-23)33-24-12-31-7-6-25(24)35-13-17(3)8-19(30)14-35/h4-7,9-12,16-17,19H,8,13-15,30H2,1-3H3,(H,32,33).

What are the key properties of N-[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]-2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-amine?

N-[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]-2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-amine has a molecular weight of 507.59 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]-2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-amine is sourced from PubChem (CID 123456295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).