N-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C19H21F3N8O2 — CID 118743771

IUPACN-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CN2CCCn3nnc(CNc4ncccn4)c3C2)nc1
InChIInChI=1S/C17H20N8.C2HF3O2/c1-2-6-18-14(5-1)12-24-9-4-10-25-16(13-24)15(22-23-25)11-21-17-19-7-3-8-20-17;3-2(4,5)1(6)7/h1-3,5-8H,4,9-13H2,(H,19,20,21);(H,6,7)
InChIKeyKZYGTLVCNAOWNW-UHFFFAOYSA-N
MW450.43 g/mol
LogP2.11
Rot. Bonds5

About N-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

N-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 118743771) has the molecular formula C19H21F3N8O2 and a molecular weight of 450.43 g/mol. Its IUPAC name is N-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID118743771
Molecular FormulaC19H21F3N8O2
Molecular Weight450.43 g/mol
Exact Mass450.17
IUPAC NameN-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CN2CCCn3nnc(CNc4ncccn4)c3C2)nc1
InChIInChI=1S/C17H20N8.C2HF3O2/c1-2-6-18-14(5-1)12-24-9-4-10-25-16(13-24)15(22-23-25)11-21-17-19-7-3-8-20-17;3-2(4,5)1(6)7/h1-3,5-8H,4,9-13H2,(H,19,20,21);(H,6,7)
InChIKeyKZYGTLVCNAOWNW-UHFFFAOYSA-N
XLogP2.11
TPSA121.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 118743771) is N-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(CN2CCCn3nnc(CNc4ncccn4)c3C2)nc1.
What is the InChIKey of N-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is KZYGTLVCNAOWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8.C2HF3O2/c1-2-6-18-14(5-1)12-24-9-4-10-25-16(13-24)15(22-23-25)11-21-17-19-7-3-8-20-17;3-2(4,5)1(6)7/h1-3,5-8H,4,9-13H2,(H,19,20,21);(H,6,7).
What are the key properties of N-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
N-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 450.43 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(pyridin-2-ylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).