1-methyl-3-N-(5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrazin-2-yl)pyrazole-3,4-diamine

C18H18N6O2 — CID 167462466

IUPAC1-methyl-3-N-(5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrazin-2-yl)pyrazole-3,4-diamine
SMILESCn1cc(N)c(Nc2cnc(Oc3cccc4c3C3(CC3)CO4)cn2)n1
InChIInChI=1S/C18H18N6O2/c1-24-9-11(19)17(23-24)22-14-7-21-15(8-20-14)26-13-4-2-3-12-16(13)18(5-6-18)10-25-12/h2-4,7-9H,5-6,10,19H2,1H3,(H,20,22,23)
InChIKeyNIGCVLSJFDTKPX-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.75
Rot. Bonds4

About 1-methyl-3-N-(5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrazin-2-yl)pyrazole-3,4-diamine

1-methyl-3-N-(5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrazin-2-yl)pyrazole-3,4-diamine (PubChem CID 167462466) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 1-methyl-3-N-(5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrazin-2-yl)pyrazole-3,4-diamine.

Molecular Properties

Compound Name1-methyl-3-N-(5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrazin-2-yl)pyrazole-3,4-diamine
PubChem CID167462466
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name1-methyl-3-N-(5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrazin-2-yl)pyrazole-3,4-diamine
SMILESCn1cc(N)c(Nc2cnc(Oc3cccc4c3C3(CC3)CO4)cn2)n1
InChIInChI=1S/C18H18N6O2/c1-24-9-11(19)17(23-24)22-14-7-21-15(8-20-14)26-13-4-2-3-12-16(13)18(5-6-18)10-25-12/h2-4,7-9H,5-6,10,19H2,1H3,(H,20,22,23)
InChIKeyNIGCVLSJFDTKPX-UHFFFAOYSA-N
XLogP2.75
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-N-(5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrazin-2-yl)pyrazole-3,4-diamine?
The IUPAC name of 1-methyl-3-N-(5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrazin-2-yl)pyrazole-3,4-diamine (CID 167462466) is 1-methyl-3-N-(5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrazin-2-yl)pyrazole-3,4-diamine.
What is the SMILES notation for 1-methyl-3-N-(5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrazin-2-yl)pyrazole-3,4-diamine?
The canonical SMILES for 1-methyl-3-N-(5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrazin-2-yl)pyrazole-3,4-diamine is Cn1cc(N)c(Nc2cnc(Oc3cccc4c3C3(CC3)CO4)cn2)n1.
What is the InChIKey of 1-methyl-3-N-(5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrazin-2-yl)pyrazole-3,4-diamine?
The InChIKey is NIGCVLSJFDTKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c1-24-9-11(19)17(23-24)22-14-7-21-15(8-20-14)26-13-4-2-3-12-16(13)18(5-6-18)10-25-12/h2-4,7-9H,5-6,10,19H2,1H3,(H,20,22,23).
What are the key properties of 1-methyl-3-N-(5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrazin-2-yl)pyrazole-3,4-diamine?
1-methyl-3-N-(5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrazin-2-yl)pyrazole-3,4-diamine has a molecular weight of 350.38 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-N-(5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrazin-2-yl)pyrazole-3,4-diamine is sourced from PubChem (CID 167462466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).