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

C17H16FN5O — CID 170637978

IUPAC6-amino-7-(3-fluoro-5-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1cc(F)c(C)c(-n2c(N)c(C#N)c3cnc(C)nc32)c1C
InChIInChI=1S/C17H16FN5O/c1-8-13(18)5-14(24-4)9(2)15(8)23-16(20)11(6-19)12-7-21-10(3)22-17(12)23/h5,7H,20H2,1-4H3
InChIKeySZHLBBKNFZFIQK-UHFFFAOYSA-N
MW325.35 g/mol
LogP2.95
Rot. Bonds2

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

6-amino-7-(3-fluoro-5-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 170637978) has the molecular formula C17H16FN5O and a molecular weight of 325.35 g/mol. Its IUPAC name is 6-amino-7-(3-fluoro-5-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-amino-7-(3-fluoro-5-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID170637978
Molecular FormulaC17H16FN5O
Molecular Weight325.35 g/mol
Exact Mass325.13
IUPAC Name6-amino-7-(3-fluoro-5-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1cc(F)c(C)c(-n2c(N)c(C#N)c3cnc(C)nc32)c1C
InChIInChI=1S/C17H16FN5O/c1-8-13(18)5-14(24-4)9(2)15(8)23-16(20)11(6-19)12-7-21-10(3)22-17(12)23/h5,7H,20H2,1-4H3
InChIKeySZHLBBKNFZFIQK-UHFFFAOYSA-N
XLogP2.95
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.95
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-fluoro-5-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 6-amino-7-(3-fluoro-5-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 170637978) is 6-amino-7-(3-fluoro-5-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-amino-7-(3-fluoro-5-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 6-amino-7-(3-fluoro-5-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile is COc1cc(F)c(C)c(-n2c(N)c(C#N)c3cnc(C)nc32)c1C.
What is the InChIKey of 6-amino-7-(3-fluoro-5-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is SZHLBBKNFZFIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O/c1-8-13(18)5-14(24-4)9(2)15(8)23-16(20)11(6-19)12-7-21-10(3)22-17(12)23/h5,7H,20H2,1-4H3.
What are the key properties of 6-amino-7-(3-fluoro-5-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile?
6-amino-7-(3-fluoro-5-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 325.35 g/mol, XLogP of 2.95, 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-fluoro-5-methoxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 170637978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).