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

C17H20F5N5O2S — CID 68922996

IUPAC4-(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
SMILESNc1nc(N2CCCNCC2)c2sc3c(c2n1)CC(F)(F)CC3.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19F2N5S.C2HF3O2/c16-15(17)3-2-10-9(8-15)11-12(23-10)13(21-14(18)20-11)22-6-1-4-19-5-7-22;3-2(4,5)1(6)7/h19H,1-8H2,(H2,18,20,21);(H,6,7)
InChIKeyTURBNZVWVSBJKP-UHFFFAOYSA-N
MW453.44 g/mol
LogP2.83
Rot. Bonds1

About 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

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 (PubChem CID 68922996) has the molecular formula C17H20F5N5O2S and a molecular weight of 453.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID68922996
Molecular FormulaC17H20F5N5O2S
Molecular Weight453.44 g/mol
Exact Mass453.13
IUPAC Name4-(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
SMILESNc1nc(N2CCCNCC2)c2sc3c(c2n1)CC(F)(F)CC3.O=C(O)C(F)(F)F
InChIInChI=1S/C15H19F2N5S.C2HF3O2/c16-15(17)3-2-10-9(8-15)11-12(23-10)13(21-14(18)20-11)22-6-1-4-19-5-7-22;3-2(4,5)1(6)7/h19H,1-8H2,(H2,18,20,21);(H,6,7)
InChIKeyTURBNZVWVSBJKP-UHFFFAOYSA-N
XLogP2.83
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
4-[(3S)-3-aminopyrrolidin-1-yl]-8,8-difluoro-7,9-dihydro-6H-[1]benzothiolo[3,2-d]pyrimidin-2-amine;hydrochloride
CID 68922871
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-[(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-[(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
8,8-difluoro-4-piperazin-1-yl-7,9-dihydro-6H-[1]benzofuro[3,2-d]pyrimidin-2-amine;hydrochloride
CID 68922662
8,9-dichloro-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 67429907
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
9-methoxy-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 44628804
4-piperazin-1-ylspiro[6,8-dihydro-5H-quinazoline-7,1'-cyclohexane]-2-amine
CID 68561629
4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-[1]benzothiolo[3,2-d]pyrimidin-2-amine
CID 25224718
8-methyl-2-piperazin-1-yl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one;bis(2,2,2-trifluoroacetic acid)
CID 136954061

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1nc(N2CCCNCC2)c2sc3c(c2n1)CC(F)(F)CC3.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is TURBNZVWVSBJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N5S.C2HF3O2/c16-15(17)3-2-10-9(8-15)11-12(23-10)13(21-14(18)20-11)22-6-1-4-19-5-7-22;3-2(4,5)1(6)7/h19H,1-8H2,(H2,18,20,21);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 453.44 g/mol, XLogP of 2.83, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68922996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).