3-[1-(1-methoxybutan-2-yl)-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N-methyl-6-propan-2-ylpyridin-2-amine

C23H32N4O — CID 69447678

IUPAC3-[1-(1-methoxybutan-2-yl)-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N-methyl-6-propan-2-ylpyridin-2-amine
SMILESCCC(COC)n1cc(C)c2nc(-c3ccc(C(C)C)nc3NC)c(C)cc21
InChIInChI=1S/C23H32N4O/c1-8-17(13-28-7)27-12-16(5)22-20(27)11-15(4)21(26-22)18-9-10-19(14(2)3)25-23(18)24-6/h9-12,14,17H,8,13H2,1-7H3,(H,24,25)
InChIKeyXXASFCGNYSGFAY-UHFFFAOYSA-N
MW380.54 g/mol
LogP5.48
Rot. Bonds7

About 3-[1-(1-methoxybutan-2-yl)-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N-methyl-6-propan-2-ylpyridin-2-amine

3-[1-(1-methoxybutan-2-yl)-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N-methyl-6-propan-2-ylpyridin-2-amine (PubChem CID 69447678) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is 3-[1-(1-methoxybutan-2-yl)-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N-methyl-6-propan-2-ylpyridin-2-amine.

Molecular Properties

Compound Name3-[1-(1-methoxybutan-2-yl)-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N-methyl-6-propan-2-ylpyridin-2-amine
PubChem CID69447678
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC Name3-[1-(1-methoxybutan-2-yl)-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N-methyl-6-propan-2-ylpyridin-2-amine
SMILESCCC(COC)n1cc(C)c2nc(-c3ccc(C(C)C)nc3NC)c(C)cc21
InChIInChI=1S/C23H32N4O/c1-8-17(13-28-7)27-12-16(5)22-20(27)11-15(4)21(26-22)18-9-10-19(14(2)3)25-23(18)24-6/h9-12,14,17H,8,13H2,1-7H3,(H,24,25)
InChIKeyXXASFCGNYSGFAY-UHFFFAOYSA-N
XLogP5.48
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.54
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-methoxybutan-2-yl)-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N-methyl-6-propan-2-ylpyridin-2-amine?
The IUPAC name of 3-[1-(1-methoxybutan-2-yl)-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N-methyl-6-propan-2-ylpyridin-2-amine (CID 69447678) is 3-[1-(1-methoxybutan-2-yl)-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N-methyl-6-propan-2-ylpyridin-2-amine.
What is the SMILES notation for 3-[1-(1-methoxybutan-2-yl)-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N-methyl-6-propan-2-ylpyridin-2-amine?
The canonical SMILES for 3-[1-(1-methoxybutan-2-yl)-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N-methyl-6-propan-2-ylpyridin-2-amine is CCC(COC)n1cc(C)c2nc(-c3ccc(C(C)C)nc3NC)c(C)cc21.
What is the InChIKey of 3-[1-(1-methoxybutan-2-yl)-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N-methyl-6-propan-2-ylpyridin-2-amine?
The InChIKey is XXASFCGNYSGFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O/c1-8-17(13-28-7)27-12-16(5)22-20(27)11-15(4)21(26-22)18-9-10-19(14(2)3)25-23(18)24-6/h9-12,14,17H,8,13H2,1-7H3,(H,24,25).
What are the key properties of 3-[1-(1-methoxybutan-2-yl)-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N-methyl-6-propan-2-ylpyridin-2-amine?
3-[1-(1-methoxybutan-2-yl)-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N-methyl-6-propan-2-ylpyridin-2-amine has a molecular weight of 380.54 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-methoxybutan-2-yl)-3,6-dimethylpyrrolo[3,2-b]pyridin-5-yl]-N-methyl-6-propan-2-ylpyridin-2-amine is sourced from PubChem (CID 69447678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).