N,6-dimethyl-2-[4-[4-(piperidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)

C23H32F6N8O4 — CID 154892231

IUPACN,6-dimethyl-2-[4-[4-(piperidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCNc1cc(C)nc(N2CCC(n3cc(CN4CCCCC4)nn3)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N8.2C2HF3O2/c1-15-12-18(20-2)22-19(21-15)26-10-6-17(7-11-26)27-14-16(23-24-27)13-25-8-4-3-5-9-25;2*3-2(4,5)1(6)7/h12,14,17H,3-11,13H2,1-2H3,(H,20,21,22);2*(H,6,7)
InChIKeyHJOHXEMLHFXRPH-UHFFFAOYSA-N
MW598.55 g/mol
LogP3.51
Rot. Bonds5

About N,6-dimethyl-2-[4-[4-(piperidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)

N,6-dimethyl-2-[4-[4-(piperidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154892231) has the molecular formula C23H32F6N8O4 and a molecular weight of 598.55 g/mol. Its IUPAC name is N,6-dimethyl-2-[4-[4-(piperidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN,6-dimethyl-2-[4-[4-(piperidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154892231
Molecular FormulaC23H32F6N8O4
Molecular Weight598.55 g/mol
Exact Mass598.25
IUPAC NameN,6-dimethyl-2-[4-[4-(piperidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCNc1cc(C)nc(N2CCC(n3cc(CN4CCCCC4)nn3)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N8.2C2HF3O2/c1-15-12-18(20-2)22-19(21-15)26-10-6-17(7-11-26)27-14-16(23-24-27)13-25-8-4-3-5-9-25;2*3-2(4,5)1(6)7/h12,14,17H,3-11,13H2,1-2H3,(H,20,21,22);2*(H,6,7)
InChIKeyHJOHXEMLHFXRPH-UHFFFAOYSA-N
XLogP3.51
TPSA149.60 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.55
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[[3-[4-[[2-[[1-[3-[3-(Cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropyl]amino]acetic acid
CID 118965395
2-[[3-[4-[[2-[[1-[3-[3-(Cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]-methylamino]piperidin-1-yl]-3-oxopropyl]amino]acetic acid
CID 118965398
5-[4-[[2-[[1-[3-[3-(Cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-5-oxopentanoic acid
CID 118965421
5-[4-[[2-[[1-[3-[3-(Cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]pentanoic acid
CID 118965426
2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-6-methyl-4-N-piperidin-4-ylpyrimidine-2,4-diamine
CID 137632745
3-[4-[[2-[[1-[3-[3-(Cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]propanamide
CID 137637238
2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-4-N-piperidin-4-yl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 137638711
3-[[3-[4-[[2-[[1-[3-[3-(Cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropyl]amino]propanoic acid
CID 137643051
6-[4-[[2-[[1-[3-[3-(Cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]hexanoic acid
CID 137643115
3-[4-[[2-[[1-[3-[3-(Cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]propanoic acid
CID 137648362
2-N-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methyl]-6-methyl-4-N-(1-propylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 137649371
2-[[4-[4-[[2-[[1-[3-[3-(Cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]-6-methylpyrimidin-4-yl]amino]piperidin-1-yl]-4-oxobutyl]amino]acetic acid
CID 137649869

Frequently Asked Questions

What is the IUPAC name of N,6-dimethyl-2-[4-[4-(piperidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N,6-dimethyl-2-[4-[4-(piperidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (CID 154892231) is N,6-dimethyl-2-[4-[4-(piperidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N,6-dimethyl-2-[4-[4-(piperidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N,6-dimethyl-2-[4-[4-(piperidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is CNc1cc(C)nc(N2CCC(n3cc(CN4CCCCC4)nn3)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N,6-dimethyl-2-[4-[4-(piperidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HJOHXEMLHFXRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N8.2C2HF3O2/c1-15-12-18(20-2)22-19(21-15)26-10-6-17(7-11-26)27-14-16(23-24-27)13-25-8-4-3-5-9-25;2*3-2(4,5)1(6)7/h12,14,17H,3-11,13H2,1-2H3,(H,20,21,22);2*(H,6,7).
What are the key properties of N,6-dimethyl-2-[4-[4-(piperidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
N,6-dimethyl-2-[4-[4-(piperidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 598.55 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,6-dimethyl-2-[4-[4-(piperidin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154892231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).