4-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine

C17H22F2N6O2S — CID 171617204

IUPAC4-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
SMILESCN(C)c1ncc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cc1F
InChIInChI=1S/C17H22F2N6O2S/c1-24(2)16-13(18)8-11(9-20-16)15-14(19)10-21-17(23-15)22-12-4-6-25(7-5-12)28(3,26)27/h8-10,12H,4-7H2,1-3H3,(H,21,22,23)
InChIKeyQDDGCVISBAFMMR-UHFFFAOYSA-N
MW412.47 g/mol
LogP1.72
Rot. Bonds5

About 4-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine

4-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine (PubChem CID 171617204) has the molecular formula C17H22F2N6O2S and a molecular weight of 412.47 g/mol. Its IUPAC name is 4-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
PubChem CID171617204
Molecular FormulaC17H22F2N6O2S
Molecular Weight412.47 g/mol
Exact Mass412.15
IUPAC Name4-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
SMILESCN(C)c1ncc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cc1F
InChIInChI=1S/C17H22F2N6O2S/c1-24(2)16-13(18)8-11(9-20-16)15-14(19)10-21-17(23-15)22-12-4-6-25(7-5-12)28(3,26)27/h8-10,12H,4-7H2,1-3H3,(H,21,22,23)
InChIKeyQDDGCVISBAFMMR-UHFFFAOYSA-N
XLogP1.72
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine (CID 171617204) is 4-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine is CN(C)c1ncc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cc1F.
What is the InChIKey of 4-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine?
The InChIKey is QDDGCVISBAFMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N6O2S/c1-24(2)16-13(18)8-11(9-20-16)15-14(19)10-21-17(23-15)22-12-4-6-25(7-5-12)28(3,26)27/h8-10,12H,4-7H2,1-3H3,(H,21,22,23).
What are the key properties of 4-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine?
4-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine has a molecular weight of 412.47 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 171617204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).