3-N-methyl-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)-1H-pyrrole-2,3-diamine

C20H20N4O2 — CID 167462398

IUPAC3-N-methyl-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)-1H-pyrrole-2,3-diamine
SMILESCN(c1ccc(Oc2cccc3c2C2(CC2)CO3)nc1)c1cc[nH]c1N
InChIInChI=1S/C20H20N4O2/c1-24(14-7-10-22-19(14)21)13-5-6-17(23-11-13)26-16-4-2-3-15-18(16)20(8-9-20)12-25-15/h2-7,10-11,22H,8-9,12,21H2,1H3
InChIKeyMOVNZZYUAIQPQX-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.98
Rot. Bonds4

About 3-N-methyl-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)-1H-pyrrole-2,3-diamine

3-N-methyl-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)-1H-pyrrole-2,3-diamine (PubChem CID 167462398) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 3-N-methyl-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)-1H-pyrrole-2,3-diamine.

Molecular Properties

Compound Name3-N-methyl-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)-1H-pyrrole-2,3-diamine
PubChem CID167462398
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name3-N-methyl-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)-1H-pyrrole-2,3-diamine
SMILESCN(c1ccc(Oc2cccc3c2C2(CC2)CO3)nc1)c1cc[nH]c1N
InChIInChI=1S/C20H20N4O2/c1-24(14-7-10-22-19(14)21)13-5-6-17(23-11-13)26-16-4-2-3-15-18(16)20(8-9-20)12-25-15/h2-7,10-11,22H,8-9,12,21H2,1H3
InChIKeyMOVNZZYUAIQPQX-UHFFFAOYSA-N
XLogP3.98
TPSA76.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)-1H-pyrrole-2,3-diamine?
The IUPAC name of 3-N-methyl-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)-1H-pyrrole-2,3-diamine (CID 167462398) is 3-N-methyl-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)-1H-pyrrole-2,3-diamine.
What is the SMILES notation for 3-N-methyl-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)-1H-pyrrole-2,3-diamine?
The canonical SMILES for 3-N-methyl-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)-1H-pyrrole-2,3-diamine is CN(c1ccc(Oc2cccc3c2C2(CC2)CO3)nc1)c1cc[nH]c1N.
What is the InChIKey of 3-N-methyl-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)-1H-pyrrole-2,3-diamine?
The InChIKey is MOVNZZYUAIQPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-24(14-7-10-22-19(14)21)13-5-6-17(23-11-13)26-16-4-2-3-15-18(16)20(8-9-20)12-25-15/h2-7,10-11,22H,8-9,12,21H2,1H3.
What are the key properties of 3-N-methyl-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)-1H-pyrrole-2,3-diamine?
3-N-methyl-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)-1H-pyrrole-2,3-diamine has a molecular weight of 348.41 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)-1H-pyrrole-2,3-diamine is sourced from PubChem (CID 167462398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).