5-methyl-2-[3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)

C22H30F6N8O4S — CID 154889694

IUPAC5-methyl-2-[3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(N2CCCC(Cn3cc(CN4CCSCC4)nn3)C2)nc1N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N8S.2C2HF3O2/c1-14-9-20-18(21-17(14)19)25-4-2-3-15(10-25)11-26-13-16(22-23-26)12-24-5-7-27-8-6-24;2*3-2(4,5)1(6)7/h9,13,15H,2-8,10-12H2,1H3,(H2,19,20,21);2*(H,6,7)
InChIKeyHKPOUIHWEWKGMO-UHFFFAOYSA-N
MW616.59 g/mol
LogP2.69
Rot. Bonds5

About 5-methyl-2-[3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)

5-methyl-2-[3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154889694) has the molecular formula C22H30F6N8O4S and a molecular weight of 616.59 g/mol. Its IUPAC name is 5-methyl-2-[3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-methyl-2-[3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154889694
Molecular FormulaC22H30F6N8O4S
Molecular Weight616.59 g/mol
Exact Mass616.20
IUPAC Name5-methyl-2-[3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(N2CCCC(Cn3cc(CN4CCSCC4)nn3)C2)nc1N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N8S.2C2HF3O2/c1-14-9-20-18(21-17(14)19)25-4-2-3-15(10-25)11-26-13-16(22-23-26)12-24-5-7-27-8-6-24;2*3-2(4,5)1(6)7/h9,13,15H,2-8,10-12H2,1H3,(H2,19,20,21);2*(H,6,7)
InChIKeyHKPOUIHWEWKGMO-UHFFFAOYSA-N
XLogP2.69
TPSA163.59 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.59
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

4-[4-[4-[[Cyclohexyl(methyl)amino]methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 154884544
4-[[1-[[1-(2,5-Dimethylpyrimidin-4-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]-3-methylpiperazin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 154884693
[1-[1-[(2-Ethylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 154885233
4-[4-[4-[(3-Methylpiperidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 154885372
1-[[1-[1-(2,5-Dimethylpyrimidin-4-yl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
CID 154885761
4-[[1-[(1-Pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]thiomorpholine;bis(2,2,2-trifluoroacetic acid)
CID 154887175
5-Methyl-2-[3-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 154888460
4-[[1-[[1-(2-Methylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 154889449
[1-[[1-(6-Morpholin-4-ylpyrimidin-4-yl)piperidin-3-yl]methyl]triazol-4-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
CID 154890371
5-Methyl-2-[4-[[4-(piperidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 154925169
5-methyl-2-[(3R)-3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine
CID 39818362
5-methyl-2-[(3S)-3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine
CID 39818364

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-methyl-2-[3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (CID 154889694) is 5-methyl-2-[3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-methyl-2-[3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-methyl-2-[3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is Cc1cnc(N2CCCC(Cn3cc(CN4CCSCC4)nn3)C2)nc1N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-methyl-2-[3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HKPOUIHWEWKGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N8S.2C2HF3O2/c1-14-9-20-18(21-17(14)19)25-4-2-3-15(10-25)11-26-13-16(22-23-26)12-24-5-7-27-8-6-24;2*3-2(4,5)1(6)7/h9,13,15H,2-8,10-12H2,1H3,(H2,19,20,21);2*(H,6,7).
What are the key properties of 5-methyl-2-[3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
5-methyl-2-[3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 616.59 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154889694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).