4-amino-6-(3-methoxy-2-methylphenyl)-2,7-dimethylpyrrolo[2,3-d]pyrimidine-5-carbonitrile

C17H17N5O — CID 166625953

IUPAC4-amino-6-(3-methoxy-2-methylphenyl)-2,7-dimethylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1cccc(-c2c(C#N)c3c(N)nc(C)nc3n2C)c1C
InChIInChI=1S/C17H17N5O/c1-9-11(6-5-7-13(9)23-4)15-12(8-18)14-16(19)20-10(2)21-17(14)22(15)3/h5-7H,1-4H3,(H2,19,20,21)
InChIKeyHMPUCAWWQYICEQ-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.71
Rot. Bonds2

About 4-amino-6-(3-methoxy-2-methylphenyl)-2,7-dimethylpyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-amino-6-(3-methoxy-2-methylphenyl)-2,7-dimethylpyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 166625953) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is 4-amino-6-(3-methoxy-2-methylphenyl)-2,7-dimethylpyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-(3-methoxy-2-methylphenyl)-2,7-dimethylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID166625953
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name4-amino-6-(3-methoxy-2-methylphenyl)-2,7-dimethylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1cccc(-c2c(C#N)c3c(N)nc(C)nc3n2C)c1C
InChIInChI=1S/C17H17N5O/c1-9-11(6-5-7-13(9)23-4)15-12(8-18)14-16(19)20-10(2)21-17(14)22(15)3/h5-7H,1-4H3,(H2,19,20,21)
InChIKeyHMPUCAWWQYICEQ-UHFFFAOYSA-N
XLogP2.71
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(3-methoxy-2-methylphenyl)-2,7-dimethylpyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-(3-methoxy-2-methylphenyl)-2,7-dimethylpyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 166625953) is 4-amino-6-(3-methoxy-2-methylphenyl)-2,7-dimethylpyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-(3-methoxy-2-methylphenyl)-2,7-dimethylpyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-(3-methoxy-2-methylphenyl)-2,7-dimethylpyrrolo[2,3-d]pyrimidine-5-carbonitrile is COc1cccc(-c2c(C#N)c3c(N)nc(C)nc3n2C)c1C.
What is the InChIKey of 4-amino-6-(3-methoxy-2-methylphenyl)-2,7-dimethylpyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is HMPUCAWWQYICEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O/c1-9-11(6-5-7-13(9)23-4)15-12(8-18)14-16(19)20-10(2)21-17(14)22(15)3/h5-7H,1-4H3,(H2,19,20,21).
What are the key properties of 4-amino-6-(3-methoxy-2-methylphenyl)-2,7-dimethylpyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-amino-6-(3-methoxy-2-methylphenyl)-2,7-dimethylpyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 307.36 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-(3-methoxy-2-methylphenyl)-2,7-dimethylpyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 166625953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).