2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-methoxypyrimidin-5-yl)-2-methylpyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylethanamine

C22H26N6O2 — CID 134806465

IUPAC2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-methoxypyrimidin-5-yl)-2-methylpyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylethanamine
SMILESCOc1ncc(-c2nc(-c3c(C)noc3C)cc3c2cc(C)n3CCN(C)C)cn1
InChIInChI=1S/C22H26N6O2/c1-13-9-17-19(28(13)8-7-27(4)5)10-18(20-14(2)26-30-15(20)3)25-21(17)16-11-23-22(29-6)24-12-16/h9-12H,7-8H2,1-6H3
InChIKeySBNJIFZQGQWTSU-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.64
Rot. Bonds6

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

2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-methoxypyrimidin-5-yl)-2-methylpyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylethanamine (PubChem CID 134806465) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-methoxypyrimidin-5-yl)-2-methylpyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-methoxypyrimidin-5-yl)-2-methylpyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylethanamine
PubChem CID134806465
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-methoxypyrimidin-5-yl)-2-methylpyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylethanamine
SMILESCOc1ncc(-c2nc(-c3c(C)noc3C)cc3c2cc(C)n3CCN(C)C)cn1
InChIInChI=1S/C22H26N6O2/c1-13-9-17-19(28(13)8-7-27(4)5)10-18(20-14(2)26-30-15(20)3)25-21(17)16-11-23-22(29-6)24-12-16/h9-12H,7-8H2,1-6H3
InChIKeySBNJIFZQGQWTSU-UHFFFAOYSA-N
XLogP3.64
TPSA82.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-methoxypyrimidin-5-yl)-2-methylpyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-methoxypyrimidin-5-yl)-2-methylpyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-methoxypyrimidin-5-yl)-2-methylpyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylethanamine (CID 134806465) is 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-methoxypyrimidin-5-yl)-2-methylpyrrolo[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)-4-(2-methoxypyrimidin-5-yl)-2-methylpyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-methoxypyrimidin-5-yl)-2-methylpyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylethanamine is COc1ncc(-c2nc(-c3c(C)noc3C)cc3c2cc(C)n3CCN(C)C)cn1.
What is the InChIKey of 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-methoxypyrimidin-5-yl)-2-methylpyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylethanamine?
The InChIKey is SBNJIFZQGQWTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-13-9-17-19(28(13)8-7-27(4)5)10-18(20-14(2)26-30-15(20)3)25-21(17)16-11-23-22(29-6)24-12-16/h9-12H,7-8H2,1-6H3.
What are the key properties of 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-methoxypyrimidin-5-yl)-2-methylpyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylethanamine?
2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-methoxypyrimidin-5-yl)-2-methylpyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylethanamine has a molecular weight of 406.49 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-methoxypyrimidin-5-yl)-2-methylpyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 134806465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).