1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-4-N-ethyl-5-methylpiperidine-3,4-diamine

C30H36F2N8O2 — CID 123175084

About 1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-4-N-ethyl-5-methylpiperidine-3,4-diamine

1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-4-N-ethyl-5-methylpiperidine-3,4-diamine (PubChem CID 123175084) has the molecular formula C30H36F2N8O2 and a molecular weight of 578.67 g/mol. Its IUPAC name is 1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-4-N-ethyl-5-methylpiperidine-3,4-diamine.

Molecular Properties

• Compound Name: 1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-4-N-ethyl-5-methylpiperidine-3,4-diamine
• PubChem CID: 123175084
• Molecular Formula: C30H36F2N8O2
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.29
• IUPAC Name: 1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-4-N-ethyl-5-methylpiperidine-3,4-diamine
• SMILES: CCNC1C(C)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(OC5CCOCC5)cc4F)nn23)CC1N
• InChI: InChI=1S/C30H36F2N8O2/c1-3-35-29-18(2)16-39(17-24(29)33)27-6-9-34-15-26(27)37-30-36-14-19-4-5-25(38-40(19)30)28-22(31)12-21(13-23(28)32)42-20-7-10-41-11-8-20/h4-6,9,12-15,18,20,24,29,35H,3,7-8,10-11,16-17,33H2,1-2H3,(H,36,37)
• InChIKey: LDJMHXBUIURRRO-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 114.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-4-N-ethyl-5-methylpiperidine-3,4-diamine?

The IUPAC name of 1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-4-N-ethyl-5-methylpiperidine-3,4-diamine (CID 123175084) is 1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-4-N-ethyl-5-methylpiperidine-3,4-diamine.

What is the SMILES notation for 1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-4-N-ethyl-5-methylpiperidine-3,4-diamine?

The canonical SMILES for 1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-4-N-ethyl-5-methylpiperidine-3,4-diamine is CCNC1C(C)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(OC5CCOCC5)cc4F)nn23)CC1N.

What is the InChIKey of 1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-4-N-ethyl-5-methylpiperidine-3,4-diamine?

The InChIKey is LDJMHXBUIURRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N8O2/c1-3-35-29-18(2)16-39(17-24(29)33)27-6-9-34-15-26(27)37-30-36-14-19-4-5-25(38-40(19)30)28-22(31)12-21(13-23(28)32)42-20-7-10-41-11-8-20/h4-6,9,12-15,18,20,24,29,35H,3,7-8,10-11,16-17,33H2,1-2H3,(H,36,37).

What are the key properties of 1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-4-N-ethyl-5-methylpiperidine-3,4-diamine?

1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-4-N-ethyl-5-methylpiperidine-3,4-diamine has a molecular weight of 578.67 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-4-N-ethyl-5-methylpiperidine-3,4-diamine is sourced from PubChem (CID 123175084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).