4-[4-[7-[[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile

C30H31F2N7O2 — CID 123650983

About 4-[4-[7-[[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile

4-[4-[7-[[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile (PubChem CID 123650983) has the molecular formula C30H31F2N7O2 and a molecular weight of 559.62 g/mol. Its IUPAC name is 4-[4-[7-[[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-[7-[[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile
• PubChem CID: 123650983
• Molecular Formula: C30H31F2N7O2
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.25
• IUPAC Name: 4-[4-[7-[[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile
• SMILES: CC1CC(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(C#N)CCOCC5)cc4F)nn23)CC(N)C1O
• InChI: InChI=1S/C30H31F2N7O2/c1-17-10-18(11-24(34)28(17)40)21-4-7-35-15-26(21)37-29-36-14-20-2-3-25(38-39(20)29)27-22(31)12-19(13-23(27)32)30(16-33)5-8-41-9-6-30/h2-4,7,12-15,17-18,24,28,40H,5-6,8-11,34H2,1H3,(H,36,37)
• InChIKey: PYOJFIOIERWNOO-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 134.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.62
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-[7-[[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile?

The IUPAC name of 4-[4-[7-[[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile (CID 123650983) is 4-[4-[7-[[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile.

What is the SMILES notation for 4-[4-[7-[[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile?

The canonical SMILES for 4-[4-[7-[[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile is CC1CC(c2ccncc2Nc2ncc3ccc(-c4c(F)cc(C5(C#N)CCOCC5)cc4F)nn23)CC(N)C1O.

What is the InChIKey of 4-[4-[7-[[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile?

The InChIKey is PYOJFIOIERWNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N7O2/c1-17-10-18(11-24(34)28(17)40)21-4-7-35-15-26(21)37-29-36-14-20-2-3-25(38-39(20)29)27-22(31)12-19(13-23(27)32)30(16-33)5-8-41-9-6-30/h2-4,7,12-15,17-18,24,28,40H,5-6,8-11,34H2,1H3,(H,36,37).

What are the key properties of 4-[4-[7-[[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile?

4-[4-[7-[[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile has a molecular weight of 559.62 g/mol, XLogP of 4.59, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[7-[[4-(3-amino-4-hydroxy-5-methylcyclohexyl)-3-pyridinyl]amino]imidazo[1,5-b]pyridazin-2-yl]-3,5-difluorophenyl]oxane-4-carbonitrile is sourced from PubChem (CID 123650983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).