6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-quinoxalin-6-yl-1H-pyrazol-3-yl)pyrimidin-4-amine

C26H16F2N8O — CID 158865809

IUPAC6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-quinoxalin-6-yl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILES[C-]#[N+]c1c(Nc2cc(-c3ccc4nccnc4c3)[nH]n2)ncnc1Oc1cc(F)c2c(c1F)C=C(C)C2
InChIInChI=1S/C26H16F2N8O/c1-13-7-15-16(8-13)23(28)21(10-17(15)27)37-26-24(29-2)25(32-12-33-26)34-22-11-19(35-36-22)14-3-4-18-20(9-14)31-6-5-30-18/h3-6,8-12H,7H2,1H3,(H2,32,33,34,35,36)
InChIKeyMGSZROLZTKBWPU-UHFFFAOYSA-N
MW494.47 g/mol
LogP6.13
Rot. Bonds5

About 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-quinoxalin-6-yl-1H-pyrazol-3-yl)pyrimidin-4-amine

6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-quinoxalin-6-yl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 158865809) has the molecular formula C26H16F2N8O and a molecular weight of 494.47 g/mol. Its IUPAC name is 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-quinoxalin-6-yl-1H-pyrazol-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-quinoxalin-6-yl-1H-pyrazol-3-yl)pyrimidin-4-amine
PubChem CID158865809
Molecular FormulaC26H16F2N8O
Molecular Weight494.47 g/mol
Exact Mass494.14
IUPAC Name6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-quinoxalin-6-yl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILES[C-]#[N+]c1c(Nc2cc(-c3ccc4nccnc4c3)[nH]n2)ncnc1Oc1cc(F)c2c(c1F)C=C(C)C2
InChIInChI=1S/C26H16F2N8O/c1-13-7-15-16(8-13)23(28)21(10-17(15)27)37-26-24(29-2)25(32-12-33-26)34-22-11-19(35-36-22)14-3-4-18-20(9-14)31-6-5-30-18/h3-6,8-12H,7H2,1H3,(H2,32,33,34,35,36)
InChIKeyMGSZROLZTKBWPU-UHFFFAOYSA-N
XLogP6.13
TPSA105.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.47
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

7-(2,6-dimethylphenyl)-5-methyl-N-(2-(2-(pyrrolidin-1-yl)ethoxy)pyridin-4-yl)benzo[e][1,2,4]triazin-3-amine
CID 44425303
N-[2-methoxy-5-methyl-4-(1-methylpyrazol-4-yl)phenyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine
CID 73386971
4-[4-(4,6-dimethylpyrimidin-5-yl)-2-fluoro-5-methylphenoxy]-1H-pyrazolo[4,5-c]pyridine
CID 91899760
US10227343, Example 23
CID 134191492
6-(1H-pyrazol-4-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]quinoxalin-2-amine
CID 49819239
6-[5-[3-[3-(trifluoromethyl)anilino]-1H-1,2,4-triazol-5-yl]isoquinolin-8-yl]oxypyrimidine-2,4-diamine
CID 53477203
7-[[3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]-1H-indazol-5-yl]oxy]quinoline
CID 58624718
6-[[3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]-1H-indazol-5-yl]oxy]quinoline
CID 58624747
4-[[3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]-1H-indazol-5-yl]oxy]quinoline
CID 58624815
7-[[3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]-1H-indazol-5-yl]oxy]isoquinoline
CID 58624826
6-methoxy-2-pyridin-3-yl-N-[5-[2-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]quinazolin-4-amine
CID 71273702
5-[5-(6-methoxyquinolin-4-yl)oxypyrimidin-2-yl]-N-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-3-amine
CID 89570478

Frequently Asked Questions

What is the IUPAC name of 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-quinoxalin-6-yl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The IUPAC name of 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-quinoxalin-6-yl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 158865809) is 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-quinoxalin-6-yl-1H-pyrazol-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-quinoxalin-6-yl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The canonical SMILES for 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-quinoxalin-6-yl-1H-pyrazol-3-yl)pyrimidin-4-amine is [C-]#[N+]c1c(Nc2cc(-c3ccc4nccnc4c3)[nH]n2)ncnc1Oc1cc(F)c2c(c1F)C=C(C)C2.
What is the InChIKey of 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-quinoxalin-6-yl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The InChIKey is MGSZROLZTKBWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F2N8O/c1-13-7-15-16(8-13)23(28)21(10-17(15)27)37-26-24(29-2)25(32-12-33-26)34-22-11-19(35-36-22)14-3-4-18-20(9-14)31-6-5-30-18/h3-6,8-12H,7H2,1H3,(H2,32,33,34,35,36).
What are the key properties of 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-quinoxalin-6-yl-1H-pyrazol-3-yl)pyrimidin-4-amine?
6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-quinoxalin-6-yl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 494.47 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-(5-quinoxalin-6-yl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 158865809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).