methyl N-[2-amino-4-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate

C26H27F2N7O3 — CID 137029751

About methyl N-[2-amino-4-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate

methyl N-[2-amino-4-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate (PubChem CID 137029751) has the molecular formula C26H27F2N7O3 and a molecular weight of 523.54 g/mol. Its IUPAC name is methyl N-[2-amino-4-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-amino-4-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate
• PubChem CID: 137029751
• Molecular Formula: C26H27F2N7O3
• Molecular Weight: 523.54 g/mol
• Exact Mass: 523.21
• IUPAC Name: methyl N-[2-amino-4-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate
• SMILES: COC(=O)NC1C(C)CC(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(O)cc4F)nn23)CC1N
• InChI: InChI=1S/C26H27F2N7O3/c1-13-7-14(8-20(29)24(13)33-26(37)38-2)17-5-6-30-12-22(17)32-25-31-11-15-3-4-21(34-35(15)25)23-18(27)9-16(36)10-19(23)28/h3-6,9-14,20,24,36H,7-8,29H2,1-2H3,(H,31,32)(H,33,37)
• InChIKey: SWEZBGAKIBMAMC-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 139.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.54
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl N-[2-amino-4-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate (CID 137029751) is methyl N-[2-amino-4-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate.

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

The canonical SMILES for methyl N-[2-amino-4-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate is COC(=O)NC1C(C)CC(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(O)cc4F)nn23)CC1N.

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

The InChIKey is SWEZBGAKIBMAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7O3/c1-13-7-14(8-20(29)24(13)33-26(37)38-2)17-5-6-30-12-22(17)32-25-31-11-15-3-4-21(34-35(15)25)23-18(27)9-16(36)10-19(23)28/h3-6,9-14,20,24,36H,7-8,29H2,1-2H3,(H,31,32)(H,33,37).

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

methyl N-[2-amino-4-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate has a molecular weight of 523.54 g/mol, XLogP of 4.08, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-amino-4-[3-[[2-(2,6-difluoro-4-hydroxyphenyl)imidazo[1,5-b]pyridazin-7-yl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate is sourced from PubChem (CID 137029751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).