5-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-N-(3-nitro-2-pyridinyl)pyrazin-2-amine

C20H17N5O4 — CID 167462428

IUPAC5-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-N-(3-nitro-2-pyridinyl)pyrazin-2-amine
SMILESCc1ccc(Oc2cnc(Nc3ncccc3[N+](=O)[O-])cn2)c2c1OCC21CC1
InChIInChI=1S/C20H17N5O4/c1-12-4-5-14(17-18(12)28-11-20(17)6-7-20)29-16-10-22-15(9-23-16)24-19-13(25(26)27)3-2-8-21-19/h2-5,8-10H,6-7,11H2,1H3,(H,21,22,24)
InChIKeyQMMFKOUSPCOZHN-UHFFFAOYSA-N
MW391.39 g/mol
LogP4.05
Rot. Bonds5

About 5-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-N-(3-nitro-2-pyridinyl)pyrazin-2-amine

5-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-N-(3-nitro-2-pyridinyl)pyrazin-2-amine (PubChem CID 167462428) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is 5-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-N-(3-nitro-2-pyridinyl)pyrazin-2-amine.

Molecular Properties

Compound Name5-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-N-(3-nitro-2-pyridinyl)pyrazin-2-amine
PubChem CID167462428
Molecular FormulaC20H17N5O4
Molecular Weight391.39 g/mol
Exact Mass391.13
IUPAC Name5-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-N-(3-nitro-2-pyridinyl)pyrazin-2-amine
SMILESCc1ccc(Oc2cnc(Nc3ncccc3[N+](=O)[O-])cn2)c2c1OCC21CC1
InChIInChI=1S/C20H17N5O4/c1-12-4-5-14(17-18(12)28-11-20(17)6-7-20)29-16-10-22-15(9-23-16)24-19-13(25(26)27)3-2-8-21-19/h2-5,8-10H,6-7,11H2,1H3,(H,21,22,24)
InChIKeyQMMFKOUSPCOZHN-UHFFFAOYSA-N
XLogP4.05
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-N-(3-nitro-2-pyridinyl)pyrazin-2-amine?
The IUPAC name of 5-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-N-(3-nitro-2-pyridinyl)pyrazin-2-amine (CID 167462428) is 5-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-N-(3-nitro-2-pyridinyl)pyrazin-2-amine.
What is the SMILES notation for 5-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-N-(3-nitro-2-pyridinyl)pyrazin-2-amine?
The canonical SMILES for 5-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-N-(3-nitro-2-pyridinyl)pyrazin-2-amine is Cc1ccc(Oc2cnc(Nc3ncccc3[N+](=O)[O-])cn2)c2c1OCC21CC1.
What is the InChIKey of 5-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-N-(3-nitro-2-pyridinyl)pyrazin-2-amine?
The InChIKey is QMMFKOUSPCOZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4/c1-12-4-5-14(17-18(12)28-11-20(17)6-7-20)29-16-10-22-15(9-23-16)24-19-13(25(26)27)3-2-8-21-19/h2-5,8-10H,6-7,11H2,1H3,(H,21,22,24).
What are the key properties of 5-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-N-(3-nitro-2-pyridinyl)pyrazin-2-amine?
5-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-N-(3-nitro-2-pyridinyl)pyrazin-2-amine has a molecular weight of 391.39 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yl)oxy-N-(3-nitro-2-pyridinyl)pyrazin-2-amine is sourced from PubChem (CID 167462428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).