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

C16H20F3N5O3S2 — CID 167193072

IUPAC[5-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methanol
SMILESCc1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1-c1sc(CO)nc1C(F)(F)F
InChIInChI=1S/C16H20F3N5O3S2/c1-9-7-20-15(21-10-3-5-24(6-4-10)29(2,26)27)23-12(9)13-14(16(17,18)19)22-11(8-25)28-13/h7,10,25H,3-6,8H2,1-2H3,(H,20,21,23)
InChIKeyHBJYIUOXRBMHAN-UHFFFAOYSA-N
MW451.50 g/mol
LogP2.26
Rot. Bonds5

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

[5-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methanol (PubChem CID 167193072) has the molecular formula C16H20F3N5O3S2 and a molecular weight of 451.50 g/mol. Its IUPAC name is [5-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methanol.

Molecular Properties

Compound Name[5-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methanol
PubChem CID167193072
Molecular FormulaC16H20F3N5O3S2
Molecular Weight451.50 g/mol
Exact Mass451.10
IUPAC Name[5-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methanol
SMILESCc1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1-c1sc(CO)nc1C(F)(F)F
InChIInChI=1S/C16H20F3N5O3S2/c1-9-7-20-15(21-10-3-5-24(6-4-10)29(2,26)27)23-12(9)13-14(16(17,18)19)22-11(8-25)28-13/h7,10,25H,3-6,8H2,1-2H3,(H,20,21,23)
InChIKeyHBJYIUOXRBMHAN-UHFFFAOYSA-N
XLogP2.26
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-[(dimethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-5-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 167193068
2-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanol
CID 167193631
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-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]-4-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methanol
CID 167193464
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
[5-[5-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methanol
CID 167193691
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-ethyl-4-methyl-1,3-thiazol-5-yl)-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 167193062
ethyl N-[5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-yl]carbamate
CID 169183665
N-ethyl-5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 169183740
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

Frequently Asked Questions

What is the IUPAC name of [5-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methanol?
The IUPAC name of [5-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methanol (CID 167193072) is [5-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methanol.
What is the SMILES notation for [5-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methanol?
The canonical SMILES for [5-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methanol is Cc1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1-c1sc(CO)nc1C(F)(F)F.
What is the InChIKey of [5-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methanol?
The InChIKey is HBJYIUOXRBMHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O3S2/c1-9-7-20-15(21-10-3-5-24(6-4-10)29(2,26)27)23-12(9)13-14(16(17,18)19)22-11(8-25)28-13/h7,10,25H,3-6,8H2,1-2H3,(H,20,21,23).
What are the key properties of [5-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methanol?
[5-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methanol has a molecular weight of 451.50 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methanol is sourced from PubChem (CID 167193072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).