5-[6-[difluoro(methylsulfonyl)methyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine

C16H16F5N5O3S — CID 121428461

IUPAC5-[6-[difluoro(methylsulfonyl)methyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
SMILESCS(=O)(=O)C(F)(F)c1cc(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOCC2)n1
InChIInChI=1S/C16H16F5N5O3S/c1-30(27,28)16(20,21)12-7-11(24-14(25-12)26-2-4-29-5-3-26)9-8-23-13(22)6-10(9)15(17,18)19/h6-8H,2-5H2,1H3,(H2,22,23)
InChIKeyXSWANOZVULVFKR-UHFFFAOYSA-N
MW453.39 g/mol
LogP2.07
Rot. Bonds4

About 5-[6-[difluoro(methylsulfonyl)methyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine

5-[6-[difluoro(methylsulfonyl)methyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 121428461) has the molecular formula C16H16F5N5O3S and a molecular weight of 453.39 g/mol. Its IUPAC name is 5-[6-[difluoro(methylsulfonyl)methyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[6-[difluoro(methylsulfonyl)methyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
PubChem CID121428461
Molecular FormulaC16H16F5N5O3S
Molecular Weight453.39 g/mol
Exact Mass453.09
IUPAC Name5-[6-[difluoro(methylsulfonyl)methyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
SMILESCS(=O)(=O)C(F)(F)c1cc(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOCC2)n1
InChIInChI=1S/C16H16F5N5O3S/c1-30(27,28)16(20,21)12-7-11(24-14(25-12)26-2-4-29-5-3-26)9-8-23-13(22)6-10(9)15(17,18)19/h6-8H,2-5H2,1H3,(H2,22,23)
InChIKeyXSWANOZVULVFKR-UHFFFAOYSA-N
XLogP2.07
TPSA111.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[difluoro(methylsulfonyl)methyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[6-[difluoro(methylsulfonyl)methyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine (CID 121428461) is 5-[6-[difluoro(methylsulfonyl)methyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[6-[difluoro(methylsulfonyl)methyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[6-[difluoro(methylsulfonyl)methyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine is CS(=O)(=O)C(F)(F)c1cc(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOCC2)n1.
What is the InChIKey of 5-[6-[difluoro(methylsulfonyl)methyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine?
The InChIKey is XSWANOZVULVFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F5N5O3S/c1-30(27,28)16(20,21)12-7-11(24-14(25-12)26-2-4-29-5-3-26)9-8-23-13(22)6-10(9)15(17,18)19/h6-8H,2-5H2,1H3,(H2,22,23).
What are the key properties of 5-[6-[difluoro(methylsulfonyl)methyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine?
5-[6-[difluoro(methylsulfonyl)methyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 453.39 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[difluoro(methylsulfonyl)methyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 121428461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).