5-amino-2-[2-(2,2-difluoroethylamino)-5-fluoro-3-pyridinyl]-6-(3-hydroxy-2,6-dimethylphenyl)pyrimidine-4-carboxamide

C20H19F3N6O2 — CID 170346611

IUPAC5-amino-2-[2-(2,2-difluoroethylamino)-5-fluoro-3-pyridinyl]-6-(3-hydroxy-2,6-dimethylphenyl)pyrimidine-4-carboxamide
SMILESCc1ccc(O)c(C)c1-c1nc(-c2cc(F)cnc2NCC(F)F)nc(C(N)=O)c1N
InChIInChI=1S/C20H19F3N6O2/c1-8-3-4-12(30)9(2)14(8)16-15(24)17(18(25)31)29-20(28-16)11-5-10(21)6-26-19(11)27-7-13(22)23/h3-6,13,30H,7,24H2,1-2H3,(H2,25,31)(H,26,27)
InChIKeyHEWQHCRSWAICJR-UHFFFAOYSA-N
MW432.41 g/mol
LogP3.03
Rot. Bonds6

About 5-amino-2-[2-(2,2-difluoroethylamino)-5-fluoro-3-pyridinyl]-6-(3-hydroxy-2,6-dimethylphenyl)pyrimidine-4-carboxamide

5-amino-2-[2-(2,2-difluoroethylamino)-5-fluoro-3-pyridinyl]-6-(3-hydroxy-2,6-dimethylphenyl)pyrimidine-4-carboxamide (PubChem CID 170346611) has the molecular formula C20H19F3N6O2 and a molecular weight of 432.41 g/mol. Its IUPAC name is 5-amino-2-[2-(2,2-difluoroethylamino)-5-fluoro-3-pyridinyl]-6-(3-hydroxy-2,6-dimethylphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-amino-2-[2-(2,2-difluoroethylamino)-5-fluoro-3-pyridinyl]-6-(3-hydroxy-2,6-dimethylphenyl)pyrimidine-4-carboxamide
PubChem CID170346611
Molecular FormulaC20H19F3N6O2
Molecular Weight432.41 g/mol
Exact Mass432.15
IUPAC Name5-amino-2-[2-(2,2-difluoroethylamino)-5-fluoro-3-pyridinyl]-6-(3-hydroxy-2,6-dimethylphenyl)pyrimidine-4-carboxamide
SMILESCc1ccc(O)c(C)c1-c1nc(-c2cc(F)cnc2NCC(F)F)nc(C(N)=O)c1N
InChIInChI=1S/C20H19F3N6O2/c1-8-3-4-12(30)9(2)14(8)16-15(24)17(18(25)31)29-20(28-16)11-5-10(21)6-26-19(11)27-7-13(22)23/h3-6,13,30H,7,24H2,1-2H3,(H2,25,31)(H,26,27)
InChIKeyHEWQHCRSWAICJR-UHFFFAOYSA-N
XLogP3.03
TPSA140.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-(2,2-difluoroethylamino)-5-fluoro-3-pyridinyl]-6-(3-hydroxy-2,6-dimethylphenyl)pyrimidine-4-carboxamide?
The IUPAC name of 5-amino-2-[2-(2,2-difluoroethylamino)-5-fluoro-3-pyridinyl]-6-(3-hydroxy-2,6-dimethylphenyl)pyrimidine-4-carboxamide (CID 170346611) is 5-amino-2-[2-(2,2-difluoroethylamino)-5-fluoro-3-pyridinyl]-6-(3-hydroxy-2,6-dimethylphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 5-amino-2-[2-(2,2-difluoroethylamino)-5-fluoro-3-pyridinyl]-6-(3-hydroxy-2,6-dimethylphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 5-amino-2-[2-(2,2-difluoroethylamino)-5-fluoro-3-pyridinyl]-6-(3-hydroxy-2,6-dimethylphenyl)pyrimidine-4-carboxamide is Cc1ccc(O)c(C)c1-c1nc(-c2cc(F)cnc2NCC(F)F)nc(C(N)=O)c1N.
What is the InChIKey of 5-amino-2-[2-(2,2-difluoroethylamino)-5-fluoro-3-pyridinyl]-6-(3-hydroxy-2,6-dimethylphenyl)pyrimidine-4-carboxamide?
The InChIKey is HEWQHCRSWAICJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N6O2/c1-8-3-4-12(30)9(2)14(8)16-15(24)17(18(25)31)29-20(28-16)11-5-10(21)6-26-19(11)27-7-13(22)23/h3-6,13,30H,7,24H2,1-2H3,(H2,25,31)(H,26,27).
What are the key properties of 5-amino-2-[2-(2,2-difluoroethylamino)-5-fluoro-3-pyridinyl]-6-(3-hydroxy-2,6-dimethylphenyl)pyrimidine-4-carboxamide?
5-amino-2-[2-(2,2-difluoroethylamino)-5-fluoro-3-pyridinyl]-6-(3-hydroxy-2,6-dimethylphenyl)pyrimidine-4-carboxamide has a molecular weight of 432.41 g/mol, XLogP of 3.03, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-(2,2-difluoroethylamino)-5-fluoro-3-pyridinyl]-6-(3-hydroxy-2,6-dimethylphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 170346611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).