2-[[3-(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-N-(2,2-dimethylpropyl)-3-methylbutanamide

C21H26N8O — CID 171345109

IUPAC2-[[3-(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-N-(2,2-dimethylpropyl)-3-methylbutanamide
SMILESCC(C)C(Nc1cnnc(-c2c[nH]c3ncc(C#N)cc23)n1)C(=O)NCC(C)(C)C
InChIInChI=1S/C21H26N8O/c1-12(2)17(20(30)25-11-21(3,4)5)27-16-10-26-29-19(28-16)15-9-24-18-14(15)6-13(7-22)8-23-18/h6,8-10,12,17H,11H2,1-5H3,(H,23,24)(H,25,30)(H,27,28,29)
InChIKeyKOIMKOZFASQDGO-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.89
Rot. Bonds6

About 2-[[3-(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-N-(2,2-dimethylpropyl)-3-methylbutanamide

2-[[3-(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-N-(2,2-dimethylpropyl)-3-methylbutanamide (PubChem CID 171345109) has the molecular formula C21H26N8O and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[[3-(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-N-(2,2-dimethylpropyl)-3-methylbutanamide.

Molecular Properties

Compound Name2-[[3-(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-N-(2,2-dimethylpropyl)-3-methylbutanamide
PubChem CID171345109
Molecular FormulaC21H26N8O
Molecular Weight406.49 g/mol
Exact Mass406.22
IUPAC Name2-[[3-(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-N-(2,2-dimethylpropyl)-3-methylbutanamide
SMILESCC(C)C(Nc1cnnc(-c2c[nH]c3ncc(C#N)cc23)n1)C(=O)NCC(C)(C)C
InChIInChI=1S/C21H26N8O/c1-12(2)17(20(30)25-11-21(3,4)5)27-16-10-26-29-19(28-16)15-9-24-18-14(15)6-13(7-22)8-23-18/h6,8-10,12,17H,11H2,1-5H3,(H,23,24)(H,25,30)(H,27,28,29)
InChIKeyKOIMKOZFASQDGO-UHFFFAOYSA-N
XLogP2.89
TPSA132.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[3-(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-N-(2,2-dimethylpropyl)-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-N-(2,2-dimethylpropyl)-3-methylbutanamide?
The IUPAC name of 2-[[3-(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-N-(2,2-dimethylpropyl)-3-methylbutanamide (CID 171345109) is 2-[[3-(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-N-(2,2-dimethylpropyl)-3-methylbutanamide.
What is the SMILES notation for 2-[[3-(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-N-(2,2-dimethylpropyl)-3-methylbutanamide?
The canonical SMILES for 2-[[3-(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-N-(2,2-dimethylpropyl)-3-methylbutanamide is CC(C)C(Nc1cnnc(-c2c[nH]c3ncc(C#N)cc23)n1)C(=O)NCC(C)(C)C.
What is the InChIKey of 2-[[3-(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-N-(2,2-dimethylpropyl)-3-methylbutanamide?
The InChIKey is KOIMKOZFASQDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O/c1-12(2)17(20(30)25-11-21(3,4)5)27-16-10-26-29-19(28-16)15-9-24-18-14(15)6-13(7-22)8-23-18/h6,8-10,12,17H,11H2,1-5H3,(H,23,24)(H,25,30)(H,27,28,29).
What are the key properties of 2-[[3-(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-N-(2,2-dimethylpropyl)-3-methylbutanamide?
2-[[3-(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-N-(2,2-dimethylpropyl)-3-methylbutanamide has a molecular weight of 406.49 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5-cyano-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]-N-(2,2-dimethylpropyl)-3-methylbutanamide is sourced from PubChem (CID 171345109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).