2-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanol

C16H19F4N5O3S2 — CID 167193631

IUPAC2-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanol
SMILESCS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3sc(CCO)nc3C(F)(F)F)n2)CC1
InChIInChI=1S/C16H19F4N5O3S2/c1-30(27,28)25-5-2-9(3-6-25)22-15-21-8-10(17)12(24-15)13-14(16(18,19)20)23-11(29-13)4-7-26/h8-9,26H,2-7H2,1H3,(H,21,22,24)
InChIKeyHJRDIJCXSCVRJO-UHFFFAOYSA-N
MW469.49 g/mol
LogP2.13
Rot. Bonds6

About 2-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanol

2-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanol (PubChem CID 167193631) has the molecular formula C16H19F4N5O3S2 and a molecular weight of 469.49 g/mol. Its IUPAC name is 2-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanol.

Molecular Properties

Compound Name2-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanol
PubChem CID167193631
Molecular FormulaC16H19F4N5O3S2
Molecular Weight469.49 g/mol
Exact Mass469.09
IUPAC Name2-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanol
SMILESCS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3sc(CCO)nc3C(F)(F)F)n2)CC1
InChIInChI=1S/C16H19F4N5O3S2/c1-30(27,28)25-5-2-9(3-6-25)22-15-21-8-10(17)12(24-15)13-14(16(18,19)20)23-11(29-13)4-7-26/h8-9,26H,2-7H2,1H3,(H,21,22,24)
InChIKeyHJRDIJCXSCVRJO-UHFFFAOYSA-N
XLogP2.13
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-fluoro-4-[2-[(4-fluoropiperidin-1-yl)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 167193627
[5-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methanol
CID 167193072
3-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]cyclobutan-1-ol
CID 167193437
4-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]cyclohexan-1-one
CID 167193514
4-[2-[(dimethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-5-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 167193068
4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 167193062
[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]-4-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methanol
CID 167193464
4-[2-[(dimethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-5-fluoro-N-[(2S,4S)-2-methyl-1-methylsulfonylpiperidin-4-yl]pyrimidin-2-amine
CID 167193870
4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 172798088
4-(2-cyclopropyl-4-methyl-1,3-thiazol-5-yl)-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 167193069
4-[2-cyclopropyl-4-(difluoromethyl)-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 172787334
5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)-4-(2-propan-2-yl-1,3-thiazol-5-yl)pyrimidin-2-amine
CID 164588471

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanol?
The IUPAC name of 2-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanol (CID 167193631) is 2-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanol.
What is the SMILES notation for 2-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanol?
The canonical SMILES for 2-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanol is CS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3sc(CCO)nc3C(F)(F)F)n2)CC1.
What is the InChIKey of 2-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanol?
The InChIKey is HJRDIJCXSCVRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F4N5O3S2/c1-30(27,28)25-5-2-9(3-6-25)22-15-21-8-10(17)12(24-15)13-14(16(18,19)20)23-11(29-13)4-7-26/h8-9,26H,2-7H2,1H3,(H,21,22,24).
What are the key properties of 2-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanol?
2-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanol has a molecular weight of 469.49 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanol is sourced from PubChem (CID 167193631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).