[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5,6-difluoro-1-benzofuran-7-yl)methanethione

C19H19F2N5O3S2 — CID 16725683

IUPAC[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5,6-difluoro-1-benzofuran-7-yl)methanethione
SMILESCS(=O)(=O)N1CCC(Nc2ncc(C(=S)c3c(F)c(F)cc4ccoc34)c(N)n2)CC1
InChIInChI=1S/C19H19F2N5O3S2/c1-31(27,28)26-5-2-11(3-6-26)24-19-23-9-12(18(22)25-19)17(30)14-15(21)13(20)8-10-4-7-29-16(10)14/h4,7-9,11H,2-3,5-6H2,1H3,(H3,22,23,24,25)
InChIKeyWCADXDDKPJPNEC-UHFFFAOYSA-N
MW467.52 g/mol
LogP2.69
Rot. Bonds5

About [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5,6-difluoro-1-benzofuran-7-yl)methanethione

[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5,6-difluoro-1-benzofuran-7-yl)methanethione (PubChem CID 16725683) has the molecular formula C19H19F2N5O3S2 and a molecular weight of 467.52 g/mol. Its IUPAC name is [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5,6-difluoro-1-benzofuran-7-yl)methanethione.

Molecular Properties

Compound Name[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5,6-difluoro-1-benzofuran-7-yl)methanethione
PubChem CID16725683
Molecular FormulaC19H19F2N5O3S2
Molecular Weight467.52 g/mol
Exact Mass467.09
IUPAC Name[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5,6-difluoro-1-benzofuran-7-yl)methanethione
SMILESCS(=O)(=O)N1CCC(Nc2ncc(C(=S)c3c(F)c(F)cc4ccoc34)c(N)n2)CC1
InChIInChI=1S/C19H19F2N5O3S2/c1-31(27,28)26-5-2-11(3-6-26)24-19-23-9-12(18(22)25-19)17(30)14-15(21)13(20)8-10-4-7-29-16(10)14/h4,7-9,11H,2-3,5-6H2,1H3,(H3,22,23,24,25)
InChIKeyWCADXDDKPJPNEC-UHFFFAOYSA-N
XLogP2.69
TPSA114.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4-Amino-2-(1-methanesulfonylpiperidin-4-ylamino)pyrimidin-5-yl)(2,3-difluoro-6-methoxyphenyl)methanone
CID 6918852
[4-Amino-2-(1-methanesulfonylpiperidin-4-ylamino)pyrimidin-5-yl](2,3,4-trifluoro-6-methoxyphenyl)methanone
CID 10479319
[4-Amino-2-(1-methanesulfonylpiperidin-4-ylamino)pyrimidin-5-yl](5-fluoro-2-methoxyphenyl)methanone
CID 9979700
[4-Amino-2-(1-methanesulfonylpiperidin-4-ylamino)pyrimidin-5-yl](2-methoxyphenyl)methanone
CID 10319097
[4-Amino-2-(1-methanesulfonylpiperidin-4-ylamino)pyrimidin-5-yl](3,4,5-trifluoro-2-methoxyphenyl)methanone
CID 10434333
[4-Amino-2-(1-methanesulfonylpiperidin-4-ylamino)pyrimidin-5-yl](2-fluoro-6-methoxyphenyl)methanone
CID 11743030
[4-Amino-2-(1-methanesulfonylpiperidin-4-ylamino)pyrimidin-5-yl](4-fluoro-2-methoxyphenyl)methanone
CID 11975073
[4-Amino-2-(1-methanesulfonylpiperidin-4-ylamino)pyrimidin-5-yl](4,5-difluoro-2-methoxyphenyl)methanone
CID 11975206
5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-methyl-5-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine
CID 121284390
(5-Fluoro-2-methoxyphenyl)-[2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]methanone
CID 56659518
US10626112, Example 232
CID 122685854
US10626112, Example 233
CID 122685972

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5,6-difluoro-1-benzofuran-7-yl)methanethione?
The IUPAC name of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5,6-difluoro-1-benzofuran-7-yl)methanethione (CID 16725683) is [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5,6-difluoro-1-benzofuran-7-yl)methanethione.
What is the SMILES notation for [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5,6-difluoro-1-benzofuran-7-yl)methanethione?
The canonical SMILES for [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5,6-difluoro-1-benzofuran-7-yl)methanethione is CS(=O)(=O)N1CCC(Nc2ncc(C(=S)c3c(F)c(F)cc4ccoc34)c(N)n2)CC1.
What is the InChIKey of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5,6-difluoro-1-benzofuran-7-yl)methanethione?
The InChIKey is WCADXDDKPJPNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O3S2/c1-31(27,28)26-5-2-11(3-6-26)24-19-23-9-12(18(22)25-19)17(30)14-15(21)13(20)8-10-4-7-29-16(10)14/h4,7-9,11H,2-3,5-6H2,1H3,(H3,22,23,24,25).
What are the key properties of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5,6-difluoro-1-benzofuran-7-yl)methanethione?
[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5,6-difluoro-1-benzofuran-7-yl)methanethione has a molecular weight of 467.52 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5,6-difluoro-1-benzofuran-7-yl)methanethione is sourced from PubChem (CID 16725683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).