N-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid

C17H24F3N7O2 — CID 118744470

IUPACN-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)N(C)Cc1nnc2n1CCCN(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N7.C2HF3O2/c1-12(2)20(3)10-13-18-19-14-11-21(8-5-9-22(13)14)15-16-6-4-7-17-15;3-2(4,5)1(6)7/h4,6-7,12H,5,8-11H2,1-3H3;(H,6,7)
InChIKeyDYFZXRGTQWACMR-UHFFFAOYSA-N
MW415.42 g/mol
LogP1.95
Rot. Bonds4

About N-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid

N-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 118744470) has the molecular formula C17H24F3N7O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is N-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid
PubChem CID118744470
Molecular FormulaC17H24F3N7O2
Molecular Weight415.42 g/mol
Exact Mass415.19
IUPAC NameN-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid
SMILESCC(C)N(C)Cc1nnc2n1CCCN(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H23N7.C2HF3O2/c1-12(2)20(3)10-13-18-19-14-11-21(8-5-9-22(13)14)15-16-6-4-7-17-15;3-2(4,5)1(6)7/h4,6-7,12H,5,8-11H2,1-3H3;(H,6,7)
InChIKeyDYFZXRGTQWACMR-UHFFFAOYSA-N
XLogP1.95
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]propan-2-amine
CID 97405573
8-(5-Fluoropyrimidin-2-yl)-3-(imidazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118742640
N-methyl-N-[[8-(5-methylpyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]propan-2-amine;2,2,2-trifluoroacetic acid
CID 118744469
4-[[8-(5-Fluoropyrimidin-2-yl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl]methyl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 118745664
[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]azanium;2,2,2-trifluoroacetate
CID 156316818
(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine;2,2,2-trifluoroacetic acid
CID 173938712
1-(2-Pyrimidin-2-yl-1,2,4-triazol-3-yl)ethanamine;2,2,2-trifluoroacetic acid
CID 174147189
1-[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine
CID 154755246
1-Pyrimidin-2-yl-4-[2-(1,2,4-triazol-1-yl)propyl]-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
CID 154889076
1-[2-(2-Propan-2-ylimidazol-1-yl)propyl]-4-pyrimidin-2-yl-1,4-diazepane;bis(2,2,2-trifluoroacetic acid)
CID 154890002
3-(Piperidin-1-ylmethyl)-7-pyrimidin-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155826778
N-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid
CID 155838825

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid (CID 118744470) is N-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid is CC(C)N(C)Cc1nnc2n1CCCN(c1ncccn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is DYFZXRGTQWACMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7.C2HF3O2/c1-12(2)20(3)10-13-18-19-14-11-21(8-5-9-22(13)14)15-16-6-4-7-17-15;3-2(4,5)1(6)7/h4,6-7,12H,5,8-11H2,1-3H3;(H,6,7).
What are the key properties of N-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid?
N-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 415.42 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(8-pyrimidin-2-yl-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepin-3-yl)methyl]propan-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).