2-amino-1-(3-methoxy-2,6-dimethylphenyl)-4,6-dimethyl-7-(3-methylbut-2-en-2-ylsulfanyl)pyrrolo[3,2-c]pyridine-3-carbonitrile

C24H28N4OS — CID 178111136

IUPAC2-amino-1-(3-methoxy-2,6-dimethylphenyl)-4,6-dimethyl-7-(3-methylbut-2-en-2-ylsulfanyl)pyrrolo[3,2-c]pyridine-3-carbonitrile
SMILESCOc1ccc(C)c(-n2c(N)c(C#N)c3c(C)nc(C)c(SC(C)=C(C)C)c32)c1C
InChIInChI=1S/C24H28N4OS/c1-12(2)17(7)30-23-16(6)27-15(5)20-18(11-25)24(26)28(22(20)23)21-13(3)9-10-19(29-8)14(21)4/h9-10H,26H2,1-8H3
InChIKeyLZWOUQBPWHGESG-UHFFFAOYSA-N
MW420.58 g/mol
LogP6.13
Rot. Bonds4

About 2-amino-1-(3-methoxy-2,6-dimethylphenyl)-4,6-dimethyl-7-(3-methylbut-2-en-2-ylsulfanyl)pyrrolo[3,2-c]pyridine-3-carbonitrile

2-amino-1-(3-methoxy-2,6-dimethylphenyl)-4,6-dimethyl-7-(3-methylbut-2-en-2-ylsulfanyl)pyrrolo[3,2-c]pyridine-3-carbonitrile (PubChem CID 178111136) has the molecular formula C24H28N4OS and a molecular weight of 420.58 g/mol. Its IUPAC name is 2-amino-1-(3-methoxy-2,6-dimethylphenyl)-4,6-dimethyl-7-(3-methylbut-2-en-2-ylsulfanyl)pyrrolo[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(3-methoxy-2,6-dimethylphenyl)-4,6-dimethyl-7-(3-methylbut-2-en-2-ylsulfanyl)pyrrolo[3,2-c]pyridine-3-carbonitrile
PubChem CID178111136
Molecular FormulaC24H28N4OS
Molecular Weight420.58 g/mol
Exact Mass420.20
IUPAC Name2-amino-1-(3-methoxy-2,6-dimethylphenyl)-4,6-dimethyl-7-(3-methylbut-2-en-2-ylsulfanyl)pyrrolo[3,2-c]pyridine-3-carbonitrile
SMILESCOc1ccc(C)c(-n2c(N)c(C#N)c3c(C)nc(C)c(SC(C)=C(C)C)c32)c1C
InChIInChI=1S/C24H28N4OS/c1-12(2)17(7)30-23-16(6)27-15(5)20-18(11-25)24(26)28(22(20)23)21-13(3)9-10-19(29-8)14(21)4/h9-10H,26H2,1-8H3
InChIKeyLZWOUQBPWHGESG-UHFFFAOYSA-N
XLogP6.13
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3-methoxy-2,6-dimethylphenyl)-4,6-dimethyl-7-(3-methylbut-2-en-2-ylsulfanyl)pyrrolo[3,2-c]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-1-(3-methoxy-2,6-dimethylphenyl)-4,6-dimethyl-7-(3-methylbut-2-en-2-ylsulfanyl)pyrrolo[3,2-c]pyridine-3-carbonitrile (CID 178111136) is 2-amino-1-(3-methoxy-2,6-dimethylphenyl)-4,6-dimethyl-7-(3-methylbut-2-en-2-ylsulfanyl)pyrrolo[3,2-c]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(3-methoxy-2,6-dimethylphenyl)-4,6-dimethyl-7-(3-methylbut-2-en-2-ylsulfanyl)pyrrolo[3,2-c]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-1-(3-methoxy-2,6-dimethylphenyl)-4,6-dimethyl-7-(3-methylbut-2-en-2-ylsulfanyl)pyrrolo[3,2-c]pyridine-3-carbonitrile is COc1ccc(C)c(-n2c(N)c(C#N)c3c(C)nc(C)c(SC(C)=C(C)C)c32)c1C.
What is the InChIKey of 2-amino-1-(3-methoxy-2,6-dimethylphenyl)-4,6-dimethyl-7-(3-methylbut-2-en-2-ylsulfanyl)pyrrolo[3,2-c]pyridine-3-carbonitrile?
The InChIKey is LZWOUQBPWHGESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4OS/c1-12(2)17(7)30-23-16(6)27-15(5)20-18(11-25)24(26)28(22(20)23)21-13(3)9-10-19(29-8)14(21)4/h9-10H,26H2,1-8H3.
What are the key properties of 2-amino-1-(3-methoxy-2,6-dimethylphenyl)-4,6-dimethyl-7-(3-methylbut-2-en-2-ylsulfanyl)pyrrolo[3,2-c]pyridine-3-carbonitrile?
2-amino-1-(3-methoxy-2,6-dimethylphenyl)-4,6-dimethyl-7-(3-methylbut-2-en-2-ylsulfanyl)pyrrolo[3,2-c]pyridine-3-carbonitrile has a molecular weight of 420.58 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3-methoxy-2,6-dimethylphenyl)-4,6-dimethyl-7-(3-methylbut-2-en-2-ylsulfanyl)pyrrolo[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 178111136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).