2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-4-(2-methylpyrazol-3-yl)pyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylethanamine

C21H26N6O — CID 134805803

IUPAC2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-4-(2-methylpyrazol-3-yl)pyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylethanamine
SMILESCc1noc(C)c1-c1cc2c(cc(C)n2CCN(C)C)c(-c2ccnn2C)n1
InChIInChI=1S/C21H26N6O/c1-13-11-16-19(27(13)10-9-25(4)5)12-17(20-14(2)24-28-15(20)3)23-21(16)18-7-8-22-26(18)6/h7-8,11-12H,9-10H2,1-6H3
InChIKeySGADUKQUSULPHQ-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.58
Rot. Bonds5

About 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-4-(2-methylpyrazol-3-yl)pyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylethanamine

2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-4-(2-methylpyrazol-3-yl)pyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylethanamine (PubChem CID 134805803) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-4-(2-methylpyrazol-3-yl)pyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-4-(2-methylpyrazol-3-yl)pyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylethanamine
PubChem CID134805803
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-4-(2-methylpyrazol-3-yl)pyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylethanamine
SMILESCc1noc(C)c1-c1cc2c(cc(C)n2CCN(C)C)c(-c2ccnn2C)n1
InChIInChI=1S/C21H26N6O/c1-13-11-16-19(27(13)10-9-25(4)5)12-17(20-14(2)24-28-15(20)3)23-21(16)18-7-8-22-26(18)6/h7-8,11-12H,9-10H2,1-6H3
InChIKeySGADUKQUSULPHQ-UHFFFAOYSA-N
XLogP3.58
TPSA64.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-4-(2-methylpyrazol-3-yl)pyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-4-(2-methylpyrazol-3-yl)pyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylethanamine (CID 134805803) is 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-4-(2-methylpyrazol-3-yl)pyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-4-(2-methylpyrazol-3-yl)pyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-4-(2-methylpyrazol-3-yl)pyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylethanamine is Cc1noc(C)c1-c1cc2c(cc(C)n2CCN(C)C)c(-c2ccnn2C)n1.
What is the InChIKey of 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-4-(2-methylpyrazol-3-yl)pyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylethanamine?
The InChIKey is SGADUKQUSULPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-13-11-16-19(27(13)10-9-25(4)5)12-17(20-14(2)24-28-15(20)3)23-21(16)18-7-8-22-26(18)6/h7-8,11-12H,9-10H2,1-6H3.
What are the key properties of 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-4-(2-methylpyrazol-3-yl)pyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylethanamine?
2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-4-(2-methylpyrazol-3-yl)pyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylethanamine has a molecular weight of 378.48 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-4-(2-methylpyrazol-3-yl)pyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 134805803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).