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

C26H25N5O3 — CID 167462360

IUPAC1-[(4-methoxyphenyl)methyl]-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrazole-3,4-diamine
SMILESCOc1ccc(Cn2cc(N)c(Nc3ccc(Oc4cccc5c4C4(CC4)CO5)nc3)n2)cc1
InChIInChI=1S/C26H25N5O3/c1-32-19-8-5-17(6-9-19)14-31-15-20(27)25(30-31)29-18-7-10-23(28-13-18)34-22-4-2-3-21-24(22)26(11-12-26)16-33-21/h2-10,13,15H,11-12,14,16,27H2,1H3,(H,29,30)
InChIKeyYBOVVKANHYGBGX-UHFFFAOYSA-N
MW455.52 g/mol
LogP4.88
Rot. Bonds7

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

1-[(4-methoxyphenyl)methyl]-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrazole-3,4-diamine (PubChem CID 167462360) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrazole-3,4-diamine.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrazole-3,4-diamine
PubChem CID167462360
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrazole-3,4-diamine
SMILESCOc1ccc(Cn2cc(N)c(Nc3ccc(Oc4cccc5c4C4(CC4)CO5)nc3)n2)cc1
InChIInChI=1S/C26H25N5O3/c1-32-19-8-5-17(6-9-19)14-31-15-20(27)25(30-31)29-18-7-10-23(28-13-18)34-22-4-2-3-21-24(22)26(11-12-26)16-33-21/h2-10,13,15H,11-12,14,16,27H2,1H3,(H,29,30)
InChIKeyYBOVVKANHYGBGX-UHFFFAOYSA-N
XLogP4.88
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrazole-3,4-diamine?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrazole-3,4-diamine (CID 167462360) is 1-[(4-methoxyphenyl)methyl]-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrazole-3,4-diamine.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrazole-3,4-diamine?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrazole-3,4-diamine is COc1ccc(Cn2cc(N)c(Nc3ccc(Oc4cccc5c4C4(CC4)CO5)nc3)n2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrazole-3,4-diamine?
The InChIKey is YBOVVKANHYGBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-32-19-8-5-17(6-9-19)14-31-15-20(27)25(30-31)29-18-7-10-23(28-13-18)34-22-4-2-3-21-24(22)26(11-12-26)16-33-21/h2-10,13,15H,11-12,14,16,27H2,1H3,(H,29,30).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrazole-3,4-diamine?
1-[(4-methoxyphenyl)methyl]-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrazole-3,4-diamine has a molecular weight of 455.52 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrazole-3,4-diamine is sourced from PubChem (CID 167462360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).