methyl N-[2-amino-4-[3-[[2-[2-fluoro-4-(2-hydroxyethoxy)-6-methylphenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylcarbamate

C30H36FN7O4 — CID 123212459

About methyl N-[2-amino-4-[3-[[2-[2-fluoro-4-(2-hydroxyethoxy)-6-methylphenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylcarbamate

methyl N-[2-amino-4-[3-[[2-[2-fluoro-4-(2-hydroxyethoxy)-6-methylphenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylcarbamate (PubChem CID 123212459) has the molecular formula C30H36FN7O4 and a molecular weight of 577.66 g/mol. Its IUPAC name is methyl N-[2-amino-4-[3-[[2-[2-fluoro-4-(2-hydroxyethoxy)-6-methylphenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: methyl N-[2-amino-4-[3-[[2-[2-fluoro-4-(2-hydroxyethoxy)-6-methylphenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylcarbamate
• PubChem CID: 123212459
• Molecular Formula: C30H36FN7O4
• Molecular Weight: 577.66 g/mol
• Exact Mass: 577.28
• IUPAC Name: methyl N-[2-amino-4-[3-[[2-[2-fluoro-4-(2-hydroxyethoxy)-6-methylphenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylcarbamate
• SMILES: COC(=O)N(C)C1C(C)CC(c2ccncc2Nc2ncc3ccc(-c4c(C)cc(OCCO)cc4F)nn23)CC1N
• InChI: InChI=1S/C30H36FN7O4/c1-17-12-21(42-10-9-39)14-23(31)27(17)25-6-5-20-15-34-29(38(20)36-25)35-26-16-33-8-7-22(26)19-11-18(2)28(24(32)13-19)37(3)30(40)41-4/h5-8,12,14-16,18-19,24,28,39H,9-11,13,32H2,1-4H3,(H,34,35)
• InChIKey: KWZMFAQFHZJAQT-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 140.13 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	577.66
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-amino-4-[3-[[2-[2-fluoro-4-(2-hydroxyethoxy)-6-methylphenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylcarbamate?

The IUPAC name of methyl N-[2-amino-4-[3-[[2-[2-fluoro-4-(2-hydroxyethoxy)-6-methylphenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylcarbamate (CID 123212459) is methyl N-[2-amino-4-[3-[[2-[2-fluoro-4-(2-hydroxyethoxy)-6-methylphenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylcarbamate.

What is the SMILES notation for methyl N-[2-amino-4-[3-[[2-[2-fluoro-4-(2-hydroxyethoxy)-6-methylphenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylcarbamate?

The canonical SMILES for methyl N-[2-amino-4-[3-[[2-[2-fluoro-4-(2-hydroxyethoxy)-6-methylphenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylcarbamate is COC(=O)N(C)C1C(C)CC(c2ccncc2Nc2ncc3ccc(-c4c(C)cc(OCCO)cc4F)nn23)CC1N.

What is the InChIKey of methyl N-[2-amino-4-[3-[[2-[2-fluoro-4-(2-hydroxyethoxy)-6-methylphenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylcarbamate?

The InChIKey is KWZMFAQFHZJAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN7O4/c1-17-12-21(42-10-9-39)14-23(31)27(17)25-6-5-20-15-34-29(38(20)36-25)35-26-16-33-8-7-22(26)19-11-18(2)28(24(32)13-19)37(3)30(40)41-4/h5-8,12,14-16,18-19,24,28,39H,9-11,13,32H2,1-4H3,(H,34,35).

What are the key properties of methyl N-[2-amino-4-[3-[[2-[2-fluoro-4-(2-hydroxyethoxy)-6-methylphenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylcarbamate?

methyl N-[2-amino-4-[3-[[2-[2-fluoro-4-(2-hydroxyethoxy)-6-methylphenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylcarbamate has a molecular weight of 577.66 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-amino-4-[3-[[2-[2-fluoro-4-(2-hydroxyethoxy)-6-methylphenyl]imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 123212459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).