6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C18H16F3N5O — CID 172625949

IUPAC6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1ccc(C)c(-n2c(N)c(C#N)c3c(C(F)(F)F)nc(C)nc32)c1C
InChIInChI=1S/C18H16F3N5O/c1-8-5-6-12(27-4)9(2)14(8)26-16(23)11(7-22)13-15(18(19,20)21)24-10(3)25-17(13)26/h5-6H,23H2,1-4H3
InChIKeyOJQCNFURHDCHOJ-UHFFFAOYSA-N
MW375.35 g/mol
LogP3.83
Rot. Bonds2

About 6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile

6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 172625949) has the molecular formula C18H16F3N5O and a molecular weight of 375.35 g/mol. Its IUPAC name is 6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID172625949
Molecular FormulaC18H16F3N5O
Molecular Weight375.35 g/mol
Exact Mass375.13
IUPAC Name6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1ccc(C)c(-n2c(N)c(C#N)c3c(C(F)(F)F)nc(C)nc32)c1C
InChIInChI=1S/C18H16F3N5O/c1-8-5-6-12(27-4)9(2)14(8)26-16(23)11(7-22)13-15(18(19,20)21)24-10(3)25-17(13)26/h5-6H,23H2,1-4H3
InChIKeyOJQCNFURHDCHOJ-UHFFFAOYSA-N
XLogP3.83
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 172625949) is 6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile is COc1ccc(C)c(-n2c(N)c(C#N)c3c(C(F)(F)F)nc(C)nc32)c1C.
What is the InChIKey of 6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is OJQCNFURHDCHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O/c1-8-5-6-12(27-4)9(2)14(8)26-16(23)11(7-22)13-15(18(19,20)21)24-10(3)25-17(13)26/h5-6H,23H2,1-4H3.
What are the key properties of 6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 375.35 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-methyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 172625949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).