6-amino-3-ethyl-1-methyl-4-[6-(2-pyridin-3-ylimidazol-1-yl)-3-pyridinyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C23H20N8O — CID 135132938

IUPAC6-amino-3-ethyl-1-methyl-4-[6-(2-pyridin-3-ylimidazol-1-yl)-3-pyridinyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCCc1nn(C)c2c1C(c1ccc(-n3ccnc3-c3cccnc3)nc1)C(C#N)=C(N)O2
InChIInChI=1S/C23H20N8O/c1-3-17-20-19(16(11-24)21(25)32-23(20)30(2)29-17)14-6-7-18(28-13-14)31-10-9-27-22(31)15-5-4-8-26-12-15/h4-10,12-13,19H,3,25H2,1-2H3
InChIKeyWTRCKCSRHISUAU-UHFFFAOYSA-N
MW424.47 g/mol
LogP2.84
Rot. Bonds4

About 6-amino-3-ethyl-1-methyl-4-[6-(2-pyridin-3-ylimidazol-1-yl)-3-pyridinyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

6-amino-3-ethyl-1-methyl-4-[6-(2-pyridin-3-ylimidazol-1-yl)-3-pyridinyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 135132938) has the molecular formula C23H20N8O and a molecular weight of 424.47 g/mol. Its IUPAC name is 6-amino-3-ethyl-1-methyl-4-[6-(2-pyridin-3-ylimidazol-1-yl)-3-pyridinyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-3-ethyl-1-methyl-4-[6-(2-pyridin-3-ylimidazol-1-yl)-3-pyridinyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID135132938
Molecular FormulaC23H20N8O
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Name6-amino-3-ethyl-1-methyl-4-[6-(2-pyridin-3-ylimidazol-1-yl)-3-pyridinyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCCc1nn(C)c2c1C(c1ccc(-n3ccnc3-c3cccnc3)nc1)C(C#N)=C(N)O2
InChIInChI=1S/C23H20N8O/c1-3-17-20-19(16(11-24)21(25)32-23(20)30(2)29-17)14-6-7-18(28-13-14)31-10-9-27-22(31)15-5-4-8-26-12-15/h4-10,12-13,19H,3,25H2,1-2H3
InChIKeyWTRCKCSRHISUAU-UHFFFAOYSA-N
XLogP2.84
TPSA120.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_B(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-ethyl-1-methyl-4-[6-(2-pyridin-3-ylimidazol-1-yl)-3-pyridinyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-3-ethyl-1-methyl-4-[6-(2-pyridin-3-ylimidazol-1-yl)-3-pyridinyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 135132938) is 6-amino-3-ethyl-1-methyl-4-[6-(2-pyridin-3-ylimidazol-1-yl)-3-pyridinyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-3-ethyl-1-methyl-4-[6-(2-pyridin-3-ylimidazol-1-yl)-3-pyridinyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-3-ethyl-1-methyl-4-[6-(2-pyridin-3-ylimidazol-1-yl)-3-pyridinyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is CCc1nn(C)c2c1C(c1ccc(-n3ccnc3-c3cccnc3)nc1)C(C#N)=C(N)O2.
What is the InChIKey of 6-amino-3-ethyl-1-methyl-4-[6-(2-pyridin-3-ylimidazol-1-yl)-3-pyridinyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is WTRCKCSRHISUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N8O/c1-3-17-20-19(16(11-24)21(25)32-23(20)30(2)29-17)14-6-7-18(28-13-14)31-10-9-27-22(31)15-5-4-8-26-12-15/h4-10,12-13,19H,3,25H2,1-2H3.
What are the key properties of 6-amino-3-ethyl-1-methyl-4-[6-(2-pyridin-3-ylimidazol-1-yl)-3-pyridinyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-3-ethyl-1-methyl-4-[6-(2-pyridin-3-ylimidazol-1-yl)-3-pyridinyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 424.47 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-ethyl-1-methyl-4-[6-(2-pyridin-3-ylimidazol-1-yl)-3-pyridinyl]-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 135132938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).