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

C18H26F3N7O2 — CID 118744469

IUPACN-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
SMILESCc1cnc(N2CCCn3c(nnc3CN(C)C(C)C)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N7.C2HF3O2/c1-12(2)21(4)10-14-19-20-15-11-22(6-5-7-23(14)15)16-17-8-13(3)9-18-16;3-2(4,5)1(6)7/h8-9,12H,5-7,10-11H2,1-4H3;(H,6,7)
InChIKeyPDOCPKQAIPZQMC-UHFFFAOYSA-N
MW429.45 g/mol
LogP2.26
Rot. Bonds4

About 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

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 (PubChem CID 118744469) has the molecular formula C18H26F3N7O2 and a molecular weight of 429.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID118744469
Molecular FormulaC18H26F3N7O2
Molecular Weight429.45 g/mol
Exact Mass429.21
IUPAC NameN-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
SMILESCc1cnc(N2CCCn3c(nnc3CN(C)C(C)C)C2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N7.C2HF3O2/c1-12(2)21(4)10-14-19-20-15-11-22(6-5-7-23(14)15)16-17-8-13(3)9-18-16;3-2(4,5)1(6)7/h8-9,12H,5-7,10-11H2,1-4H3;(H,6,7)
InChIKeyPDOCPKQAIPZQMC-UHFFFAOYSA-N
XLogP2.26
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cnc(N2CCCn3c(nnc3CN(C)C(C)C)C2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is PDOCPKQAIPZQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7.C2HF3O2/c1-12(2)21(4)10-14-19-20-15-11-22(6-5-7-23(14)15)16-17-8-13(3)9-18-16;3-2(4,5)1(6)7/h8-9,12H,5-7,10-11H2,1-4H3;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 429.45 g/mol, XLogP of 2.26, 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-(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 is sourced from PubChem (CID 118744469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).