3-[[4-[2-(3-fluorophenyl)ethylimino]-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol

C24H27FN8O2 — CID 137059115

IUPAC3-[[4-[2-(3-fluorophenyl)ethylimino]-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESCN1CCCN(c2n/c(=N\CCc3cccc(F)c3)n3ncc(=Cc4cc(O)[nH]c4O)c3n2)CC1
InChIInChI=1S/C24H27FN8O2/c1-31-8-3-9-32(11-10-31)24-29-21-18(13-17-14-20(34)28-22(17)35)15-27-33(21)23(30-24)26-7-6-16-4-2-5-19(25)12-16/h2,4-5,12-15,28,34-35H,3,6-11H2,1H3/b18-13?,26-23+
InChIKeyXIIQSDRVTHSWQJ-GOWUJVFESA-N
MW478.53 g/mol
LogP0.84
Rot. Bonds5

About 3-[[4-[2-(3-fluorophenyl)ethylimino]-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol

3-[[4-[2-(3-fluorophenyl)ethylimino]-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol (PubChem CID 137059115) has the molecular formula C24H27FN8O2 and a molecular weight of 478.53 g/mol. Its IUPAC name is 3-[[4-[2-(3-fluorophenyl)ethylimino]-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol.

Molecular Properties

Compound Name3-[[4-[2-(3-fluorophenyl)ethylimino]-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
PubChem CID137059115
Molecular FormulaC24H27FN8O2
Molecular Weight478.53 g/mol
Exact Mass478.22
IUPAC Name3-[[4-[2-(3-fluorophenyl)ethylimino]-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
SMILESCN1CCCN(c2n/c(=N\CCc3cccc(F)c3)n3ncc(=Cc4cc(O)[nH]c4O)c3n2)CC1
InChIInChI=1S/C24H27FN8O2/c1-31-8-3-9-32(11-10-31)24-29-21-18(13-17-14-20(34)28-22(17)35)15-27-33(21)23(30-24)26-7-6-16-4-2-5-19(25)12-16/h2,4-5,12-15,28,34-35H,3,6-11H2,1H3/b18-13?,26-23+
InChIKeyXIIQSDRVTHSWQJ-GOWUJVFESA-N
XLogP0.84
TPSA118.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[7-(cyclopropylmethylimino)-5-[3-(trifluoromethyl)anilino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137022295
3-[[4-cyclopropylimino-2-(2-fluoro-5-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137022494
3-[[7-cyclopropylimino-5-(3,5-difluoroanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137028189
3-[[4-(3-fluoropyrrolidin-1-yl)-2-(1-phenylethylimino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137031963
3-[[7-cyclopropylimino-5-[(2,6-difluorophenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137043751
3-[[4-[2-(3-fluorophenyl)ethylimino]-2-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137048711
3-[[4-anilino-2-(3-fluoropyrrolidin-1-ium-1-ylidene)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137050092
3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-[2-(3-fluorophenyl)ethylimino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137052408
3-[[2-(cyclopropylamino)-4-[2-(3-fluorophenyl)ethylimino]pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137057889
3-[[4-anilino-2-(4,4-difluorocyclohexyl)iminopyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137058106
3-[[7-cyclopropylimino-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137059130
3-[[4-[2-(3-fluorophenyl)ethylimino]-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol
CID 137060933

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(3-fluorophenyl)ethylimino]-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
The IUPAC name of 3-[[4-[2-(3-fluorophenyl)ethylimino]-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol (CID 137059115) is 3-[[4-[2-(3-fluorophenyl)ethylimino]-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol.
What is the SMILES notation for 3-[[4-[2-(3-fluorophenyl)ethylimino]-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
The canonical SMILES for 3-[[4-[2-(3-fluorophenyl)ethylimino]-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol is CN1CCCN(c2n/c(=N\CCc3cccc(F)c3)n3ncc(=Cc4cc(O)[nH]c4O)c3n2)CC1.
What is the InChIKey of 3-[[4-[2-(3-fluorophenyl)ethylimino]-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
The InChIKey is XIIQSDRVTHSWQJ-GOWUJVFESA-N. The full InChI is InChI=1S/C24H27FN8O2/c1-31-8-3-9-32(11-10-31)24-29-21-18(13-17-14-20(34)28-22(17)35)15-27-33(21)23(30-24)26-7-6-16-4-2-5-19(25)12-16/h2,4-5,12-15,28,34-35H,3,6-11H2,1H3/b18-13?,26-23+.
What are the key properties of 3-[[4-[2-(3-fluorophenyl)ethylimino]-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol?
3-[[4-[2-(3-fluorophenyl)ethylimino]-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol has a molecular weight of 478.53 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(3-fluorophenyl)ethylimino]-2-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-1H-pyrrole-2,5-diol is sourced from PubChem (CID 137059115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).