pyridin-2-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid

C20H17F3N4O3S — CID 155857087

IUPACpyridin-2-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccn1)N1CCc2ncnc(-c3ccsc3)c2CC1
InChIInChI=1S/C18H16N4OS.C2HF3O2/c23-18(16-3-1-2-7-19-16)22-8-4-14-15(5-9-22)20-12-21-17(14)13-6-10-24-11-13;3-2(4,5)1(6)7/h1-3,6-7,10-12H,4-5,8-9H2;(H,6,7)
InChIKeyFIWGBXTWEGRWTP-UHFFFAOYSA-N
MW450.44 g/mol
LogP3.47
Rot. Bonds2

About pyridin-2-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid

pyridin-2-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155857087) has the molecular formula C20H17F3N4O3S and a molecular weight of 450.44 g/mol. Its IUPAC name is pyridin-2-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepyridin-2-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155857087
Molecular FormulaC20H17F3N4O3S
Molecular Weight450.44 g/mol
Exact Mass450.10
IUPAC Namepyridin-2-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccn1)N1CCc2ncnc(-c3ccsc3)c2CC1
InChIInChI=1S/C18H16N4OS.C2HF3O2/c23-18(16-3-1-2-7-19-16)22-8-4-14-15(5-9-22)20-12-21-17(14)13-6-10-24-11-13;3-2(4,5)1(6)7/h1-3,6-7,10-12H,4-5,8-9H2;(H,6,7)
InChIKeyFIWGBXTWEGRWTP-UHFFFAOYSA-N
XLogP3.47
TPSA96.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze pyridin-2-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155842521
(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155849307
thiophen-3-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 97462077
1-methyl-3-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)pyridin-2-one
CID 131690067
(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone
CID 97381402
[4-(4-methylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-thiophen-3-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 171687961
(4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155843838
2-[methyl(propan-2-yl)amino]-1-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone
CID 131691389
3-(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl)-1H-pyridazin-6-one
CID 131691024
2-(1-methylpyrazol-3-yl)-1-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155865293
pyrazolo[1,5-a]pyridin-3-yl-(4-thiophen-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 131696717
7-[(2-methoxy-3-pyridinyl)methyl]-4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 171694900

Frequently Asked Questions

What is the IUPAC name of pyridin-2-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of pyridin-2-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid (CID 155857087) is pyridin-2-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for pyridin-2-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for pyridin-2-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccccn1)N1CCc2ncnc(-c3ccsc3)c2CC1.
What is the InChIKey of pyridin-2-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is FIWGBXTWEGRWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS.C2HF3O2/c23-18(16-3-1-2-7-19-16)22-8-4-14-15(5-9-22)20-12-21-17(14)13-6-10-24-11-13;3-2(4,5)1(6)7/h1-3,6-7,10-12H,4-5,8-9H2;(H,6,7).
What are the key properties of pyridin-2-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid?
pyridin-2-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 450.44 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155857087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).