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

C17H16F2N4O2 — CID 170638049

IUPAC6-(difluoromethyl)-7-(3-hydroxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCc1ncc2c(C(N)=O)c(C(F)F)n(-c3c(C)ccc(O)c3C)c2n1
InChIInChI=1S/C17H16F2N4O2/c1-7-4-5-11(24)8(2)13(7)23-14(15(18)19)12(16(20)25)10-6-21-9(3)22-17(10)23/h4-6,15,24H,1-3H3,(H2,20,25)
InChIKeyDQBZQXXHZWLFAU-UHFFFAOYSA-N
MW346.34 g/mol
LogP3.09
Rot. Bonds3

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

6-(difluoromethyl)-7-(3-hydroxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 170638049) has the molecular formula C17H16F2N4O2 and a molecular weight of 346.34 g/mol. Its IUPAC name is 6-(difluoromethyl)-7-(3-hydroxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name6-(difluoromethyl)-7-(3-hydroxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID170638049
Molecular FormulaC17H16F2N4O2
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name6-(difluoromethyl)-7-(3-hydroxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCc1ncc2c(C(N)=O)c(C(F)F)n(-c3c(C)ccc(O)c3C)c2n1
InChIInChI=1S/C17H16F2N4O2/c1-7-4-5-11(24)8(2)13(7)23-14(15(18)19)12(16(20)25)10-6-21-9(3)22-17(10)23/h4-6,15,24H,1-3H3,(H2,20,25)
InChIKeyDQBZQXXHZWLFAU-UHFFFAOYSA-N
XLogP3.09
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethyl)-7-(3-hydroxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 6-(difluoromethyl)-7-(3-hydroxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 170638049) is 6-(difluoromethyl)-7-(3-hydroxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 6-(difluoromethyl)-7-(3-hydroxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 6-(difluoromethyl)-7-(3-hydroxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide is Cc1ncc2c(C(N)=O)c(C(F)F)n(-c3c(C)ccc(O)c3C)c2n1.
What is the InChIKey of 6-(difluoromethyl)-7-(3-hydroxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is DQBZQXXHZWLFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O2/c1-7-4-5-11(24)8(2)13(7)23-14(15(18)19)12(16(20)25)10-6-21-9(3)22-17(10)23/h4-6,15,24H,1-3H3,(H2,20,25).
What are the key properties of 6-(difluoromethyl)-7-(3-hydroxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide?
6-(difluoromethyl)-7-(3-hydroxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 346.34 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethyl)-7-(3-hydroxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 170638049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).