3-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethylbenzamide

C24H27N7O — CID 130363067

IUPAC3-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(-c2cc(-c3ccnn3C3CCCCC3)c3c(N)ncnn23)c1
InChIInChI=1S/C24H27N7O/c1-29(2)24(32)17-8-6-7-16(13-17)21-14-19(22-23(25)26-15-28-31(21)22)20-11-12-27-30(20)18-9-4-3-5-10-18/h6-8,11-15,18H,3-5,9-10H2,1-2H3,(H2,25,26,28)
InChIKeyGUVFDVNLKMQXBY-UHFFFAOYSA-N
MW429.53 g/mol
LogP4.05
Rot. Bonds4

About 3-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethylbenzamide

3-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethylbenzamide (PubChem CID 130363067) has the molecular formula C24H27N7O and a molecular weight of 429.53 g/mol. Its IUPAC name is 3-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethylbenzamide
PubChem CID130363067
Molecular FormulaC24H27N7O
Molecular Weight429.53 g/mol
Exact Mass429.23
IUPAC Name3-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(-c2cc(-c3ccnn3C3CCCCC3)c3c(N)ncnn23)c1
InChIInChI=1S/C24H27N7O/c1-29(2)24(32)17-8-6-7-16(13-17)21-14-19(22-23(25)26-15-28-31(21)22)20-11-12-27-30(20)18-9-4-3-5-10-18/h6-8,11-15,18H,3-5,9-10H2,1-2H3,(H2,25,26,28)
InChIKeyGUVFDVNLKMQXBY-UHFFFAOYSA-N
XLogP4.05
TPSA94.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethylbenzamide (CID 130363067) is 3-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(-c2cc(-c3ccnn3C3CCCCC3)c3c(N)ncnn23)c1.
What is the InChIKey of 3-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethylbenzamide?
The InChIKey is GUVFDVNLKMQXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O/c1-29(2)24(32)17-8-6-7-16(13-17)21-14-19(22-23(25)26-15-28-31(21)22)20-11-12-27-30(20)18-9-4-3-5-10-18/h6-8,11-15,18H,3-5,9-10H2,1-2H3,(H2,25,26,28).
What are the key properties of 3-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethylbenzamide?
3-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethylbenzamide has a molecular weight of 429.53 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-(2-cyclohexylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 130363067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).