7-[3-[(dimethylamino)methyl]phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C23H27N7O — CID 130363152

IUPAC7-[3-[(dimethylamino)methyl]phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCN(C)Cc1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1
InChIInChI=1S/C23H27N7O/c1-28(2)14-16-4-3-5-17(12-16)21-13-19(22-23(24)25-15-27-30(21)22)20-6-9-26-29(20)18-7-10-31-11-8-18/h3-6,9,12-13,15,18H,7-8,10-11,14H2,1-2H3,(H2,24,25,27)
InChIKeyJETMFPQHOWZHJL-UHFFFAOYSA-N
MW417.52 g/mol
LogP3.26
Rot. Bonds5

About 7-[3-[(dimethylamino)methyl]phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

7-[3-[(dimethylamino)methyl]phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 130363152) has the molecular formula C23H27N7O and a molecular weight of 417.52 g/mol. Its IUPAC name is 7-[3-[(dimethylamino)methyl]phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name7-[3-[(dimethylamino)methyl]phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID130363152
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
IUPAC Name7-[3-[(dimethylamino)methyl]phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCN(C)Cc1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1
InChIInChI=1S/C23H27N7O/c1-28(2)14-16-4-3-5-17(12-16)21-13-19(22-23(24)25-15-27-30(21)22)20-6-9-26-29(20)18-7-10-31-11-8-18/h3-6,9,12-13,15,18H,7-8,10-11,14H2,1-2H3,(H2,24,25,27)
InChIKeyJETMFPQHOWZHJL-UHFFFAOYSA-N
XLogP3.26
TPSA86.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[(dimethylamino)methyl]phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 7-[3-[(dimethylamino)methyl]phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 130363152) is 7-[3-[(dimethylamino)methyl]phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 7-[3-[(dimethylamino)methyl]phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 7-[3-[(dimethylamino)methyl]phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CN(C)Cc1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1.
What is the InChIKey of 7-[3-[(dimethylamino)methyl]phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is JETMFPQHOWZHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O/c1-28(2)14-16-4-3-5-17(12-16)21-13-19(22-23(24)25-15-27-30(21)22)20-6-9-26-29(20)18-7-10-31-11-8-18/h3-6,9,12-13,15,18H,7-8,10-11,14H2,1-2H3,(H2,24,25,27).
What are the key properties of 7-[3-[(dimethylamino)methyl]phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
7-[3-[(dimethylamino)methyl]phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 417.52 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(dimethylamino)methyl]phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 130363152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).