6-(4-methylpiperazin-1-yl)-8-thia-3,5-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-4-amine;2,2,2-trifluoroacetic acid

C18H24F3N5O2S — CID 67771925

IUPAC6-(4-methylpiperazin-1-yl)-8-thia-3,5-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-4-amine;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2nc(N)nc3c4c(sc23)CCCCC4)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N5S.C2HF3O2/c1-20-7-9-21(10-8-20)15-14-13(18-16(17)19-15)11-5-3-2-4-6-12(11)22-14;3-2(4,5)1(6)7/h2-10H2,1H3,(H2,17,18,19);(H,6,7)
InChIKeyZMHVBKMVXIDWLU-UHFFFAOYSA-N
MW431.48 g/mol
LogP2.93
Rot. Bonds1

About 6-(4-methylpiperazin-1-yl)-8-thia-3,5-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-4-amine;2,2,2-trifluoroacetic acid

6-(4-methylpiperazin-1-yl)-8-thia-3,5-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 67771925) has the molecular formula C18H24F3N5O2S and a molecular weight of 431.48 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)-8-thia-3,5-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(4-methylpiperazin-1-yl)-8-thia-3,5-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-4-amine;2,2,2-trifluoroacetic acid
PubChem CID67771925
Molecular FormulaC18H24F3N5O2S
Molecular Weight431.48 g/mol
Exact Mass431.16
IUPAC Name6-(4-methylpiperazin-1-yl)-8-thia-3,5-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-4-amine;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2nc(N)nc3c4c(sc23)CCCCC4)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N5S.C2HF3O2/c1-20-7-9-21(10-8-20)15-14-13(18-16(17)19-15)11-5-3-2-4-6-12(11)22-14;3-2(4,5)1(6)7/h2-10H2,1H3,(H2,17,18,19);(H,6,7)
InChIKeyZMHVBKMVXIDWLU-UHFFFAOYSA-N
XLogP2.93
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-(4-methylpiperazin-1-yl)-8-thia-3,5-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-4-amine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-[(3R)-3-aminopyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 67774029
4-[(3S)-3-(methylamino)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 67772064
4-(1,4-diazepan-1-yl)-8,8-difluoro-7,9-dihydro-6H-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 68922996
4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine
CID 25224718
4-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine
CID 25224539
4-[(3S,4S)-3-methyl-4-(methylaminomethyl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine
CID 143780058
4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-8,8-difluoro-7,9-dihydro-6H-[1]benzothiolo[3,2-d]pyrimidin-2-amine
CID 66562894
4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;oxalic acid
CID 2829832
7-chloro-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine
CID 24826165
8-fluoro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 67430625
3-(4-methylpiperazin-1-yl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 1277330
10-morpholin-4-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;bis(2,2,2-trifluoroacetic acid)
CID 57327026

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpiperazin-1-yl)-8-thia-3,5-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(4-methylpiperazin-1-yl)-8-thia-3,5-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-4-amine;2,2,2-trifluoroacetic acid (CID 67771925) is 6-(4-methylpiperazin-1-yl)-8-thia-3,5-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(4-methylpiperazin-1-yl)-8-thia-3,5-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(4-methylpiperazin-1-yl)-8-thia-3,5-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-4-amine;2,2,2-trifluoroacetic acid is CN1CCN(c2nc(N)nc3c4c(sc23)CCCCC4)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(4-methylpiperazin-1-yl)-8-thia-3,5-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is ZMHVBKMVXIDWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5S.C2HF3O2/c1-20-7-9-21(10-8-20)15-14-13(18-16(17)19-15)11-5-3-2-4-6-12(11)22-14;3-2(4,5)1(6)7/h2-10H2,1H3,(H2,17,18,19);(H,6,7).
What are the key properties of 6-(4-methylpiperazin-1-yl)-8-thia-3,5-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-4-amine;2,2,2-trifluoroacetic acid?
6-(4-methylpiperazin-1-yl)-8-thia-3,5-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 431.48 g/mol, XLogP of 2.93, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperazin-1-yl)-8-thia-3,5-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67771925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).