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

C17H14F3N5O — CID 170637991

IUPAC6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1ccc(C)c(-n2c(N)c(C#N)c3cnc(C(F)(F)F)nc32)c1C
InChIInChI=1S/C17H14F3N5O/c1-8-4-5-12(26-3)9(2)13(8)25-14(22)10(6-21)11-7-23-16(17(18,19)20)24-15(11)25/h4-5,7H,22H2,1-3H3
InChIKeyKNMLGGQVRWIMGD-UHFFFAOYSA-N
MW361.33 g/mol
LogP3.52
Rot. Bonds2

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

6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 170637991) has the molecular formula C17H14F3N5O and a molecular weight of 361.33 g/mol. Its IUPAC name is 6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID170637991
Molecular FormulaC17H14F3N5O
Molecular Weight361.33 g/mol
Exact Mass361.12
IUPAC Name6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1ccc(C)c(-n2c(N)c(C#N)c3cnc(C(F)(F)F)nc32)c1C
InChIInChI=1S/C17H14F3N5O/c1-8-4-5-12(26-3)9(2)13(8)25-14(22)10(6-21)11-7-23-16(17(18,19)20)24-15(11)25/h4-5,7H,22H2,1-3H3
InChIKeyKNMLGGQVRWIMGD-UHFFFAOYSA-N
XLogP3.52
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 53.52
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-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 170637991) is 6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile is COc1ccc(C)c(-n2c(N)c(C#N)c3cnc(C(F)(F)F)nc32)c1C.
What is the InChIKey of 6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is KNMLGGQVRWIMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N5O/c1-8-4-5-12(26-3)9(2)13(8)25-14(22)10(6-21)11-7-23-16(17(18,19)20)24-15(11)25/h4-5,7H,22H2,1-3H3.
What are the key properties of 6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
6-amino-7-(3-methoxy-2,6-dimethylphenyl)-2-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 361.33 g/mol, XLogP of 3.52, 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-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 170637991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).