4-[2-[(dimethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-5-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine

C18H25F3N6O2S2 — CID 167193068

IUPAC4-[2-[(dimethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-5-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
SMILESCc1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1-c1sc(CN(C)C)nc1C(F)(F)F
InChIInChI=1S/C18H25F3N6O2S2/c1-11-9-22-17(23-12-5-7-27(8-6-12)31(4,28)29)25-14(11)15-16(18(19,20)21)24-13(30-15)10-26(2)3/h9,12H,5-8,10H2,1-4H3,(H,22,23,25)
InChIKeyOQZVSQBMKFAOHM-UHFFFAOYSA-N
MW478.57 g/mol
LogP2.82
Rot. Bonds6

About 4-[2-[(dimethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-5-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine

4-[2-[(dimethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-5-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine (PubChem CID 167193068) has the molecular formula C18H25F3N6O2S2 and a molecular weight of 478.57 g/mol. Its IUPAC name is 4-[2-[(dimethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-5-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[2-[(dimethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-5-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
PubChem CID167193068
Molecular FormulaC18H25F3N6O2S2
Molecular Weight478.57 g/mol
Exact Mass478.14
IUPAC Name4-[2-[(dimethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-5-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
SMILESCc1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1-c1sc(CN(C)C)nc1C(F)(F)F
InChIInChI=1S/C18H25F3N6O2S2/c1-11-9-22-17(23-12-5-7-27(8-6-12)31(4,28)29)25-14(11)15-16(18(19,20)21)24-13(30-15)10-26(2)3/h9,12H,5-8,10H2,1-4H3,(H,22,23,25)
InChIKeyOQZVSQBMKFAOHM-UHFFFAOYSA-N
XLogP2.82
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[5-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methanol
CID 167193072
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
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
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-ethyl-4-methyl-1,3-thiazol-5-yl)-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 167193062
3-methyl-5-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazole-4-carbonitrile
CID 158896200
[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]-4-pyridinyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methanol
CID 167193464
N-ethyl-5-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 169183740
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-[(dimethylamino)methyl]-4-methyl-1,3-thiazol-5-yl]-6-[(1-methylsulfonylpiperidin-4-yl)amino]pyridine-3-carbonitrile
CID 167193639

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(dimethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-5-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-[2-[(dimethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-5-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine (CID 167193068) is 4-[2-[(dimethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-5-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[2-[(dimethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-5-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[2-[(dimethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-5-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine is Cc1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1-c1sc(CN(C)C)nc1C(F)(F)F.
What is the InChIKey of 4-[2-[(dimethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-5-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine?
The InChIKey is OQZVSQBMKFAOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N6O2S2/c1-11-9-22-17(23-12-5-7-27(8-6-12)31(4,28)29)25-14(11)15-16(18(19,20)21)24-13(30-15)10-26(2)3/h9,12H,5-8,10H2,1-4H3,(H,22,23,25).
What are the key properties of 4-[2-[(dimethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-5-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine?
4-[2-[(dimethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-5-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine has a molecular weight of 478.57 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(dimethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-5-yl]-5-methyl-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 167193068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).