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

C22H18FN5O — CID 170638183

IUPAC6-amino-2-(4-fluorophenyl)-7-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1ccc(C)c(-n2c(N)c(C#N)c3cnc(-c4ccc(F)cc4)nc32)c1C
InChIInChI=1S/C22H18FN5O/c1-12-4-9-18(29-3)13(2)19(12)28-20(25)16(10-24)17-11-26-21(27-22(17)28)14-5-7-15(23)8-6-14/h4-9,11H,25H2,1-3H3
InChIKeyVMWNXBMDBFCBHH-UHFFFAOYSA-N
MW387.42 g/mol
LogP4.31
Rot. Bonds3

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

6-amino-2-(4-fluorophenyl)-7-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 170638183) has the molecular formula C22H18FN5O and a molecular weight of 387.42 g/mol. Its IUPAC name is 6-amino-2-(4-fluorophenyl)-7-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-amino-2-(4-fluorophenyl)-7-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID170638183
Molecular FormulaC22H18FN5O
Molecular Weight387.42 g/mol
Exact Mass387.15
IUPAC Name6-amino-2-(4-fluorophenyl)-7-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1ccc(C)c(-n2c(N)c(C#N)c3cnc(-c4ccc(F)cc4)nc32)c1C
InChIInChI=1S/C22H18FN5O/c1-12-4-9-18(29-3)13(2)19(12)28-20(25)16(10-24)17-11-26-21(27-22(17)28)14-5-7-15(23)8-6-14/h4-9,11H,25H2,1-3H3
InChIKeyVMWNXBMDBFCBHH-UHFFFAOYSA-N
XLogP4.31
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(4-fluorophenyl)-7-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 6-amino-2-(4-fluorophenyl)-7-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 170638183) is 6-amino-2-(4-fluorophenyl)-7-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-amino-2-(4-fluorophenyl)-7-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 6-amino-2-(4-fluorophenyl)-7-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile is COc1ccc(C)c(-n2c(N)c(C#N)c3cnc(-c4ccc(F)cc4)nc32)c1C.
What is the InChIKey of 6-amino-2-(4-fluorophenyl)-7-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is VMWNXBMDBFCBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O/c1-12-4-9-18(29-3)13(2)19(12)28-20(25)16(10-24)17-11-26-21(27-22(17)28)14-5-7-15(23)8-6-14/h4-9,11H,25H2,1-3H3.
What are the key properties of 6-amino-2-(4-fluorophenyl)-7-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
6-amino-2-(4-fluorophenyl)-7-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 387.42 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(4-fluorophenyl)-7-(3-methoxy-2,6-dimethylphenyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 170638183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).