5-nitro-N-(oxan-4-ylmethyl)-2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-amine

C16H17N7O3 — CID 67123641

IUPAC5-nitro-N-(oxan-4-ylmethyl)-2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-amine
SMILESO=[N+]([O-])c1cnc(-c2cnn3ccncc23)nc1NCC1CCOCC1
InChIInChI=1S/C16H17N7O3/c24-23(25)14-10-19-15(12-8-20-22-4-3-17-9-13(12)22)21-16(14)18-7-11-1-5-26-6-2-11/h3-4,8-11H,1-2,5-7H2,(H,18,19,21)
InChIKeyLGPNUCLXVPTTOV-UHFFFAOYSA-N
MW355.36 g/mol
LogP1.93
Rot. Bonds5

About 5-nitro-N-(oxan-4-ylmethyl)-2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-amine

5-nitro-N-(oxan-4-ylmethyl)-2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-amine (PubChem CID 67123641) has the molecular formula C16H17N7O3 and a molecular weight of 355.36 g/mol. Its IUPAC name is 5-nitro-N-(oxan-4-ylmethyl)-2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-amine.

Molecular Properties

Compound Name5-nitro-N-(oxan-4-ylmethyl)-2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-amine
PubChem CID67123641
Molecular FormulaC16H17N7O3
Molecular Weight355.36 g/mol
Exact Mass355.14
IUPAC Name5-nitro-N-(oxan-4-ylmethyl)-2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-amine
SMILESO=[N+]([O-])c1cnc(-c2cnn3ccncc23)nc1NCC1CCOCC1
InChIInChI=1S/C16H17N7O3/c24-23(25)14-10-19-15(12-8-20-22-4-3-17-9-13(12)22)21-16(14)18-7-11-1-5-26-6-2-11/h3-4,8-11H,1-2,5-7H2,(H,18,19,21)
InChIKeyLGPNUCLXVPTTOV-UHFFFAOYSA-N
XLogP1.93
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-(oxan-4-ylmethyl)-2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-amine?
The IUPAC name of 5-nitro-N-(oxan-4-ylmethyl)-2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-amine (CID 67123641) is 5-nitro-N-(oxan-4-ylmethyl)-2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-amine.
What is the SMILES notation for 5-nitro-N-(oxan-4-ylmethyl)-2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-amine?
The canonical SMILES for 5-nitro-N-(oxan-4-ylmethyl)-2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-amine is O=[N+]([O-])c1cnc(-c2cnn3ccncc23)nc1NCC1CCOCC1.
What is the InChIKey of 5-nitro-N-(oxan-4-ylmethyl)-2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-amine?
The InChIKey is LGPNUCLXVPTTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O3/c24-23(25)14-10-19-15(12-8-20-22-4-3-17-9-13(12)22)21-16(14)18-7-11-1-5-26-6-2-11/h3-4,8-11H,1-2,5-7H2,(H,18,19,21).
What are the key properties of 5-nitro-N-(oxan-4-ylmethyl)-2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-amine?
5-nitro-N-(oxan-4-ylmethyl)-2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-amine has a molecular weight of 355.36 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(oxan-4-ylmethyl)-2-pyrazolo[1,5-a]pyrazin-3-ylpyrimidin-4-amine is sourced from PubChem (CID 67123641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).