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

C30H36F2N8O3 — CID 123355274

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

methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate (PubChem CID 123355274) has the molecular formula C30H36F2N8O3 and a molecular weight of 594.67 g/mol. Its IUPAC name is methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
• PubChem CID: 123355274
• Molecular Formula: C30H36F2N8O3
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.29
• IUPAC Name: methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
• SMILES: COC(=O)N(C)C1C(C)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(COC(C)C)cc4F)nn23)CC1N
• InChI: InChI=1S/C30H36F2N8O3/c1-17(2)43-16-19-10-21(31)27(22(32)11-19)24-7-6-20-12-35-29(40(20)37-24)36-25-13-34-9-8-26(25)39-14-18(3)28(23(33)15-39)38(4)30(41)42-5/h6-13,17-18,23,28H,14-16,33H2,1-5H3,(H,35,36)
• InChIKey: HIWOGJPATWRRQU-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 123.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate (CID 123355274) is methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate.

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

The canonical SMILES for methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate is COC(=O)N(C)C1C(C)CN(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(COC(C)C)cc4F)nn23)CC1N.

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

The InChIKey is HIWOGJPATWRRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F2N8O3/c1-17(2)43-16-19-10-21(31)27(22(32)11-19)24-7-6-20-12-35-29(40(20)37-24)36-25-13-34-9-8-26(25)39-14-18(3)28(23(33)15-39)38(4)30(41)42-5/h6-13,17-18,23,28H,14-16,33H2,1-5H3,(H,35,36).

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

methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate has a molecular weight of 594.67 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-amino-1-[3-[[2-[2,6-difluoro-4-(propan-2-yloxymethyl)phenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 123355274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).