[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5,6-difluoro-1,3-benzoxazol-7-yl)methanethione

C18H18F2N6O3S2 — CID 16725684

IUPAC[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5,6-difluoro-1,3-benzoxazol-7-yl)methanethione
SMILESCS(=O)(=O)N1CCC(Nc2ncc(C(=S)c3c(F)c(F)cc4ncoc34)c(N)n2)CC1
InChIInChI=1S/C18H18F2N6O3S2/c1-31(27,28)26-4-2-9(3-5-26)24-18-22-7-10(17(21)25-18)16(30)13-14(20)11(19)6-12-15(13)29-8-23-12/h6-9H,2-5H2,1H3,(H3,21,22,24,25)
InChIKeyKWNOVDHYIBPEPS-UHFFFAOYSA-N
MW468.51 g/mol
LogP2.08
Rot. Bonds5

About [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5,6-difluoro-1,3-benzoxazol-7-yl)methanethione

[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5,6-difluoro-1,3-benzoxazol-7-yl)methanethione (PubChem CID 16725684) has the molecular formula C18H18F2N6O3S2 and a molecular weight of 468.51 g/mol. Its IUPAC name is [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5,6-difluoro-1,3-benzoxazol-7-yl)methanethione.

Molecular Properties

Compound Name[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5,6-difluoro-1,3-benzoxazol-7-yl)methanethione
PubChem CID16725684
Molecular FormulaC18H18F2N6O3S2
Molecular Weight468.51 g/mol
Exact Mass468.08
IUPAC Name[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5,6-difluoro-1,3-benzoxazol-7-yl)methanethione
SMILESCS(=O)(=O)N1CCC(Nc2ncc(C(=S)c3c(F)c(F)cc4ncoc34)c(N)n2)CC1
InChIInChI=1S/C18H18F2N6O3S2/c1-31(27,28)26-4-2-9(3-5-26)24-18-22-7-10(17(21)25-18)16(30)13-14(20)11(19)6-12-15(13)29-8-23-12/h6-9H,2-5H2,1H3,(H3,21,22,24,25)
InChIKeyKWNOVDHYIBPEPS-UHFFFAOYSA-N
XLogP2.08
TPSA127.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-methylphenyl)methanone
CID 56680002
[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(2-ethoxy-5-fluorophenyl)methanone
CID 10455752
5-fluoro-4-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 156533351
4-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 171617204
(4-amino-2-ethylsulfonylpyrimidin-5-yl)-(3-fluoro-4-methoxyphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(3-fluoro-4-methoxyphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine
CID 158662089
(4-amino-2-ethylsulfonylpyrimidin-5-yl)-(4,5-difluoro-2-methoxyphenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4,5-difluoro-2-methoxyphenyl)methanone;methane;1-methylsulfonylpiperidin-4-amine
CID 159267085
(4-amino-2-ethylsulfinylpyrimidin-5-yl)-(4-chlorophenyl)methanone;[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(4-chlorophenyl)methanone;1-methylsulfonylpiperidin-4-amine
CID 159449672
8-fluoro-6-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]quinoline-4-carboxylic acid
CID 164570492
[4-amino-2-[[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]amino]pyrimidin-5-yl]-(2,3-difluoro-6-methoxyphenyl)methanone
CID 10052966
5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)-4-(2-propan-2-yl-1,3-thiazol-5-yl)pyrimidin-2-amine
CID 164588471
N-(1-methylsulfonylpiperidin-4-yl)pyrido[3,4-d]pyrimidin-2-amine
CID 176901310
4-amino-2-(cyclopropylamino)pyrimidine-5-carboxylic acid
CID 116640912

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5,6-difluoro-1,3-benzoxazol-7-yl)methanethione?
The IUPAC name of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5,6-difluoro-1,3-benzoxazol-7-yl)methanethione (CID 16725684) is [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5,6-difluoro-1,3-benzoxazol-7-yl)methanethione.
What is the SMILES notation for [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5,6-difluoro-1,3-benzoxazol-7-yl)methanethione?
The canonical SMILES for [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5,6-difluoro-1,3-benzoxazol-7-yl)methanethione is CS(=O)(=O)N1CCC(Nc2ncc(C(=S)c3c(F)c(F)cc4ncoc34)c(N)n2)CC1.
What is the InChIKey of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5,6-difluoro-1,3-benzoxazol-7-yl)methanethione?
The InChIKey is KWNOVDHYIBPEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N6O3S2/c1-31(27,28)26-4-2-9(3-5-26)24-18-22-7-10(17(21)25-18)16(30)13-14(20)11(19)6-12-15(13)29-8-23-12/h6-9H,2-5H2,1H3,(H3,21,22,24,25).
What are the key properties of [4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5,6-difluoro-1,3-benzoxazol-7-yl)methanethione?
[4-amino-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-5-yl]-(5,6-difluoro-1,3-benzoxazol-7-yl)methanethione has a molecular weight of 468.51 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 9 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-1,3-benzoxazol-7-yl)methanethione is sourced from PubChem (CID 16725684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).