[1-[[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]methyl]cyclopropyl]methanol

C20H26N8O — CID 168771199

About [1-[[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]methyl]cyclopropyl]methanol

[1-[[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]methyl]cyclopropyl]methanol (PubChem CID 168771199) has the molecular formula C20H26N8O and a molecular weight of 394.48 g/mol. Its IUPAC name is [1-[[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]methyl]cyclopropyl]methanol.

Molecular Properties

• Compound Name: [1-[[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]methyl]cyclopropyl]methanol
• PubChem CID: 168771199
• Molecular Formula: C20H26N8O
• Molecular Weight: 394.48 g/mol
• Exact Mass: 394.22
• IUPAC Name: [1-[[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]methyl]cyclopropyl]methanol
• SMILES: [C-]#[N+]c1c(NCCc2ccn(CC3(CO)CC3)n2)nc2c(CC)c(C)nn2c1N
• InChI: InChI=1S/C20H26N8O/c1-4-15-13(2)25-28-17(21)16(22-3)18(24-19(15)28)23-9-5-14-6-10-27(26-14)11-20(12-29)7-8-20/h6,10,29H,4-5,7-9,11-12,21H2,1-2H3,(H,23,24)
• InChIKey: WDBZURUVEACAEB-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 110.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.48
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]methyl]cyclopropyl]methanol?

The IUPAC name of [1-[[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]methyl]cyclopropyl]methanol (CID 168771199) is [1-[[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]methyl]cyclopropyl]methanol.

What is the SMILES notation for [1-[[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]methyl]cyclopropyl]methanol?

The canonical SMILES for [1-[[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]methyl]cyclopropyl]methanol is [C-]#[N+]c1c(NCCc2ccn(CC3(CO)CC3)n2)nc2c(CC)c(C)nn2c1N.

What is the InChIKey of [1-[[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]methyl]cyclopropyl]methanol?

The InChIKey is WDBZURUVEACAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8O/c1-4-15-13(2)25-28-17(21)16(22-3)18(24-19(15)28)23-9-5-14-6-10-27(26-14)11-20(12-29)7-8-20/h6,10,29H,4-5,7-9,11-12,21H2,1-2H3,(H,23,24).

What are the key properties of [1-[[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]methyl]cyclopropyl]methanol?

[1-[[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]methyl]cyclopropyl]methanol has a molecular weight of 394.48 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]methyl]cyclopropyl]methanol is sourced from PubChem (CID 168771199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).