6-(difluoromethyl)-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile

C18H16F2N4O — CID 170638115

IUPAC6-(difluoromethyl)-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1ccc(C)c(-n2c(C(F)F)c(C#N)c3cnc(C)nc32)c1C
InChIInChI=1S/C18H16F2N4O/c1-9-5-6-14(25-4)10(2)15(9)24-16(17(19)20)12(7-21)13-8-22-11(3)23-18(13)24/h5-6,8,17H,1-4H3
InChIKeyONZSZMFREKIABO-UHFFFAOYSA-N
MW342.35 g/mol
LogP4.16
Rot. Bonds3

About 6-(difluoromethyl)-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile

6-(difluoromethyl)-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 170638115) has the molecular formula C18H16F2N4O and a molecular weight of 342.35 g/mol. Its IUPAC name is 6-(difluoromethyl)-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-(difluoromethyl)-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID170638115
Molecular FormulaC18H16F2N4O
Molecular Weight342.35 g/mol
Exact Mass342.13
IUPAC Name6-(difluoromethyl)-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1ccc(C)c(-n2c(C(F)F)c(C#N)c3cnc(C)nc32)c1C
InChIInChI=1S/C18H16F2N4O/c1-9-5-6-14(25-4)10(2)15(9)24-16(17(19)20)12(7-21)13-8-22-11(3)23-18(13)24/h5-6,8,17H,1-4H3
InChIKeyONZSZMFREKIABO-UHFFFAOYSA-N
XLogP4.16
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 6-(difluoromethyl)-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 170638115) is 6-(difluoromethyl)-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-(difluoromethyl)-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 6-(difluoromethyl)-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile is COc1ccc(C)c(-n2c(C(F)F)c(C#N)c3cnc(C)nc32)c1C.
What is the InChIKey of 6-(difluoromethyl)-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is ONZSZMFREKIABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N4O/c1-9-5-6-14(25-4)10(2)15(9)24-16(17(19)20)12(7-21)13-8-22-11(3)23-18(13)24/h5-6,8,17H,1-4H3.
What are the key properties of 6-(difluoromethyl)-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile?
6-(difluoromethyl)-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 342.35 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-7-(3-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 170638115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).