[3-[5-methyl-2-(3,4,5-trimethoxyanilino)imidazo[5,1-f][1,2,4]triazin-7-yl]phenyl]-phenylmethanone

C28H25N5O4 — CID 11466081

IUPAC[3-[5-methyl-2-(3,4,5-trimethoxyanilino)imidazo[5,1-f][1,2,4]triazin-7-yl]phenyl]-phenylmethanone
SMILESCOc1cc(Nc2ncc3c(C)nc(-c4cccc(C(=O)c5ccccc5)c4)n3n2)cc(OC)c1OC
InChIInChI=1S/C28H25N5O4/c1-17-22-16-29-28(31-21-14-23(35-2)26(37-4)24(15-21)36-3)32-33(22)27(30-17)20-12-8-11-19(13-20)25(34)18-9-6-5-7-10-18/h5-16H,1-4H3,(H,31,32)
InChIKeyWCWSPMSEMFFBKI-UHFFFAOYSA-N
MW495.54 g/mol
LogP5.10
Rot. Bonds8

About [3-[5-methyl-2-(3,4,5-trimethoxyanilino)imidazo[5,1-f][1,2,4]triazin-7-yl]phenyl]-phenylmethanone

[3-[5-methyl-2-(3,4,5-trimethoxyanilino)imidazo[5,1-f][1,2,4]triazin-7-yl]phenyl]-phenylmethanone (PubChem CID 11466081) has the molecular formula C28H25N5O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is [3-[5-methyl-2-(3,4,5-trimethoxyanilino)imidazo[5,1-f][1,2,4]triazin-7-yl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[3-[5-methyl-2-(3,4,5-trimethoxyanilino)imidazo[5,1-f][1,2,4]triazin-7-yl]phenyl]-phenylmethanone
PubChem CID11466081
Molecular FormulaC28H25N5O4
Molecular Weight495.54 g/mol
Exact Mass495.19
IUPAC Name[3-[5-methyl-2-(3,4,5-trimethoxyanilino)imidazo[5,1-f][1,2,4]triazin-7-yl]phenyl]-phenylmethanone
SMILESCOc1cc(Nc2ncc3c(C)nc(-c4cccc(C(=O)c5ccccc5)c4)n3n2)cc(OC)c1OC
InChIInChI=1S/C28H25N5O4/c1-17-22-16-29-28(31-21-14-23(35-2)26(37-4)24(15-21)36-3)32-33(22)27(30-17)20-12-8-11-19(13-20)25(34)18-9-6-5-7-10-18/h5-16H,1-4H3,(H,31,32)
InChIKeyWCWSPMSEMFFBKI-UHFFFAOYSA-N
XLogP5.10
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.54
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-[5-methyl-2-(3,4,5-trimethoxyanilino)imidazo[5,1-f][1,2,4]triazin-7-yl]phenyl]-phenylmethanone?
The IUPAC name of [3-[5-methyl-2-(3,4,5-trimethoxyanilino)imidazo[5,1-f][1,2,4]triazin-7-yl]phenyl]-phenylmethanone (CID 11466081) is [3-[5-methyl-2-(3,4,5-trimethoxyanilino)imidazo[5,1-f][1,2,4]triazin-7-yl]phenyl]-phenylmethanone.
What is the SMILES notation for [3-[5-methyl-2-(3,4,5-trimethoxyanilino)imidazo[5,1-f][1,2,4]triazin-7-yl]phenyl]-phenylmethanone?
The canonical SMILES for [3-[5-methyl-2-(3,4,5-trimethoxyanilino)imidazo[5,1-f][1,2,4]triazin-7-yl]phenyl]-phenylmethanone is COc1cc(Nc2ncc3c(C)nc(-c4cccc(C(=O)c5ccccc5)c4)n3n2)cc(OC)c1OC.
What is the InChIKey of [3-[5-methyl-2-(3,4,5-trimethoxyanilino)imidazo[5,1-f][1,2,4]triazin-7-yl]phenyl]-phenylmethanone?
The InChIKey is WCWSPMSEMFFBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O4/c1-17-22-16-29-28(31-21-14-23(35-2)26(37-4)24(15-21)36-3)32-33(22)27(30-17)20-12-8-11-19(13-20)25(34)18-9-6-5-7-10-18/h5-16H,1-4H3,(H,31,32).
What are the key properties of [3-[5-methyl-2-(3,4,5-trimethoxyanilino)imidazo[5,1-f][1,2,4]triazin-7-yl]phenyl]-phenylmethanone?
[3-[5-methyl-2-(3,4,5-trimethoxyanilino)imidazo[5,1-f][1,2,4]triazin-7-yl]phenyl]-phenylmethanone has a molecular weight of 495.54 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-methyl-2-(3,4,5-trimethoxyanilino)imidazo[5,1-f][1,2,4]triazin-7-yl]phenyl]-phenylmethanone is sourced from PubChem (CID 11466081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).