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

C22H30F6N8O4 — CID 154885372

IUPAC4-[4-[4-[(3-methylpiperidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC1CCCN(Cc2cn(C3CCN(c4ccnc(N)n4)CC3)nn2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N8.2C2HF3O2/c1-14-3-2-8-24(11-14)12-15-13-26(23-22-15)16-5-9-25(10-6-16)17-4-7-20-18(19)21-17;2*3-2(4,5)1(6)7/h4,7,13-14,16H,2-3,5-6,8-12H2,1H3,(H2,19,20,21);2*(H,6,7)
InChIKeyATEQFCBHBKAHEC-UHFFFAOYSA-N
MW584.52 g/mol
LogP2.99
Rot. Bonds4

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

4-[4-[4-[(3-methylpiperidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154885372) has the molecular formula C22H30F6N8O4 and a molecular weight of 584.52 g/mol. Its IUPAC name is 4-[4-[4-[(3-methylpiperidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[4-[4-[(3-methylpiperidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154885372
Molecular FormulaC22H30F6N8O4
Molecular Weight584.52 g/mol
Exact Mass584.23
IUPAC Name4-[4-[4-[(3-methylpiperidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC1CCCN(Cc2cn(C3CCN(c4ccnc(N)n4)CC3)nn2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N8.2C2HF3O2/c1-14-3-2-8-24(11-14)12-15-13-26(23-22-15)16-5-9-25(10-6-16)17-4-7-20-18(19)21-17;2*3-2(4,5)1(6)7/h4,7,13-14,16H,2-3,5-6,8-12H2,1H3,(H2,19,20,21);2*(H,6,7)
InChIKeyATEQFCBHBKAHEC-UHFFFAOYSA-N
XLogP2.99
TPSA163.59 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.52
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

tert-butyl N-cyclohexyl-N-[3-[(2-methylpropan-2-yl)oxycarbonyl-[3-[4-[[[4-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]pyrimidin-2-yl]amino]methyl]triazol-1-yl]propyl]amino]propyl]carbamate
CID 118965443
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
2-[4-[4-(Piperazin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154885284
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-(3,6-Dimethylpyrazin-2-yl)piperidin-3-yl]methyl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 154885794
4-[[1-[(1-Pyrimidin-2-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]thiomorpholine;bis(2,2,2-trifluoroacetic acid)
CID 154887175
1-[1-[[1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]methyl]triazol-4-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 154887279
1-[[1-[[1-(3,6-Dimethylpyrazin-2-yl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 154887289
(3R)-1-[[1-[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]triazol-4-yl]methyl]pyrrolidin-3-ol;bis(2,2,2-trifluoroacetic acid)
CID 154888202
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-Pyrimidin-2-ylpiperidin-4-yl)triazol-4-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 154889426

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(3-methylpiperidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 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) is 4-[4-[4-[(3-methylpiperidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[4-[4-[(3-methylpiperidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[4-[4-[(3-methylpiperidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is CC1CCCN(Cc2cn(C3CCN(c4ccnc(N)n4)CC3)nn2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[4-[4-[(3-methylpiperidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ATEQFCBHBKAHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N8.2C2HF3O2/c1-14-3-2-8-24(11-14)12-15-13-26(23-22-15)16-5-9-25(10-6-16)17-4-7-20-18(19)21-17;2*3-2(4,5)1(6)7/h4,7,13-14,16H,2-3,5-6,8-12H2,1H3,(H2,19,20,21);2*(H,6,7).
What are the key properties of 4-[4-[4-[(3-methylpiperidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
4-[4-[4-[(3-methylpiperidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 584.52 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(3-methylpiperidin-1-yl)methyl]triazol-1-yl]piperidin-1-yl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154885372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).