[4-[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]oxolan-3-yl]methanol

C20H26N8O2 — CID 168771203

IUPAC[4-[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]oxolan-3-yl]methanol
SMILES[C-]#[N+]c1c(NCCc2ccn(C3COCC3CO)n2)nc2c(CC)c(C)nn2c1N
InChIInChI=1S/C20H26N8O2/c1-4-15-12(2)25-28-18(21)17(22-3)19(24-20(15)28)23-7-5-14-6-8-27(26-14)16-11-30-10-13(16)9-29/h6,8,13,16,29H,4-5,7,9-11,21H2,1-2H3,(H,23,24)
InChIKeyOBORNEOXROOKIX-UHFFFAOYSA-N
MW410.48 g/mol
LogP1.76
Rot. Bonds7

About [4-[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]oxolan-3-yl]methanol

[4-[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]oxolan-3-yl]methanol (PubChem CID 168771203) has the molecular formula C20H26N8O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is [4-[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]oxolan-3-yl]methanol.

Molecular Properties

Compound Name[4-[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]oxolan-3-yl]methanol
PubChem CID168771203
Molecular FormulaC20H26N8O2
Molecular Weight410.48 g/mol
Exact Mass410.22
IUPAC Name[4-[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]oxolan-3-yl]methanol
SMILES[C-]#[N+]c1c(NCCc2ccn(C3COCC3CO)n2)nc2c(CC)c(C)nn2c1N
InChIInChI=1S/C20H26N8O2/c1-4-15-12(2)25-28-18(21)17(22-3)19(24-20(15)28)23-7-5-14-6-8-27(26-14)16-11-30-10-13(16)9-29/h6,8,13,16,29H,4-5,7,9-11,21H2,1-2H3,(H,23,24)
InChIKeyOBORNEOXROOKIX-UHFFFAOYSA-N
XLogP1.76
TPSA119.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]oxolan-3-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]oxolan-3-yl]methanol?
The IUPAC name of [4-[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]oxolan-3-yl]methanol (CID 168771203) is [4-[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]oxolan-3-yl]methanol.
What is the SMILES notation for [4-[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]oxolan-3-yl]methanol?
The canonical SMILES for [4-[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]oxolan-3-yl]methanol is [C-]#[N+]c1c(NCCc2ccn(C3COCC3CO)n2)nc2c(CC)c(C)nn2c1N.
What is the InChIKey of [4-[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]oxolan-3-yl]methanol?
The InChIKey is OBORNEOXROOKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8O2/c1-4-15-12(2)25-28-18(21)17(22-3)19(24-20(15)28)23-7-5-14-6-8-27(26-14)16-11-30-10-13(16)9-29/h6,8,13,16,29H,4-5,7,9-11,21H2,1-2H3,(H,23,24).
What are the key properties of [4-[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]oxolan-3-yl]methanol?
[4-[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]oxolan-3-yl]methanol has a molecular weight of 410.48 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-[(7-amino-3-ethyl-6-isocyano-2-methylpyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]pyrazol-1-yl]oxolan-3-yl]methanol is sourced from PubChem (CID 168771203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).