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

C22H30F6N8O4 — CID 154888460

IUPAC5-methyl-2-[3-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(N2CCCC(Cn3cc(CN4CCCC4)nn3)C2)nc1N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N8.2C2HF3O2/c1-14-9-20-18(21-17(14)19)25-8-4-5-15(10-25)11-26-13-16(22-23-26)12-24-6-2-3-7-24;2*3-2(4,5)1(6)7/h9,13,15H,2-8,10-12H2,1H3,(H2,19,20,21);2*(H,6,7)
InChIKeyAWHDUIQXGFMQOW-UHFFFAOYSA-N
MW584.52 g/mol
LogP2.74
Rot. Bonds5

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

5-methyl-2-[3-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154888460) has the molecular formula C22H30F6N8O4 and a molecular weight of 584.52 g/mol. Its IUPAC name is 5-methyl-2-[3-[[4-(pyrrolidin-1-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-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154888460
Molecular FormulaC22H30F6N8O4
Molecular Weight584.52 g/mol
Exact Mass584.23
IUPAC Name5-methyl-2-[3-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cnc(N2CCCC(Cn3cc(CN4CCCC4)nn3)C2)nc1N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N8.2C2HF3O2/c1-14-9-20-18(21-17(14)19)25-8-4-5-15(10-25)11-26-13-16(22-23-26)12-24-6-2-3-7-24;2*3-2(4,5)1(6)7/h9,13,15H,2-8,10-12H2,1H3,(H2,19,20,21);2*(H,6,7)
InChIKeyAWHDUIQXGFMQOW-UHFFFAOYSA-N
XLogP2.74
TPSA163.59 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.52
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

8-[(3-Methylimidazol-4-yl)methyl]-1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118742729
8-[(1-Methylimidazol-2-yl)methyl]-1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746186
6,6-Difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyrazin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746337
8-methyl-3-[(4-methylpiperazin-1-yl)methyl]-7-[(1-methylpyrazol-4-yl)methyl]-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 118747083
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
2-[4-[4-(Piperazin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154885284
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
[1-[[1-[(2-Ethylpyrimidin-5-yl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 154887854
(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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[3-[[4-(pyrrolidin-1-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-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (CID 154888460) is 5-methyl-2-[3-[[4-(pyrrolidin-1-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-(pyrrolidin-1-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-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is Cc1cnc(N2CCCC(Cn3cc(CN4CCCC4)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-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AWHDUIQXGFMQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N8.2C2HF3O2/c1-14-9-20-18(21-17(14)19)25-8-4-5-15(10-25)11-26-13-16(22-23-26)12-24-6-2-3-7-24;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-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
5-methyl-2-[3-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 584.52 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[3-[[4-(pyrrolidin-1-ylmethyl)triazol-1-yl]methyl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154888460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).