7-tert-butyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[(1-methylpiperidin-3-yl)methylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine

C134H190N28S14 — CID 160663281

IUPAC7-tert-butyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[(1-methylpiperidin-3-yl)methylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
SMILESCC1CCCc2sc3nc(SCC4CCCN(C)C4)nc(N)c3c21.CC1CCc2c(sc3nc(SCC4CCCN(C)C4)nc(N)c23)C1.CCC1CCc2c(sc3nc(SCC4CCCN(C)C4)nc(N)c23)C1.CN1CCCC(CSc2nc(N)c3c4c(sc3n2)CC(C(C)(C)C)CC4)C1.CN1CCCC(CSc2nc(N)c3c4c(sc3n2)CC(c2ccccc2)CC4)C1.CN1CCCC(CSc2nc(N)c3c4c(sc3n2)CCCC4)C1.CN1CCCC(CSc2nc(N)c3c4c(sc3n2)CCCCC4)C1
InChIInChI=1S/C23H28N4S2.C21H32N4S2.C19H28N4S2.3C18H26N4S2.C17H24N4S2/c1-27-11-5-6-15(13-27)14-28-23-25-21(24)20-18-10-9-17(16-7-3-2-4-8-16)12-19(18)29-22(20)26-23;1-21(2,3)14-7-8-15-16(10-14)27-19-17(15)18(22)23-20(24-19)26-12-13-6-5-9-25(4)11-13;1-3-12-6-7-14-15(9-12)25-18-16(14)17(20)21-19(22-18)24-11-13-5-4-8-23(2)10-13;1-11-5-3-7-13-14(11)15-16(19)20-18(21-17(15)24-13)23-10-12-6-4-8-22(2)9-12;1-11-5-6-13-14(8-11)24-17-15(13)16(19)20-18(21-17)23-10-12-4-3-7-22(2)9-12;1-22-9-5-6-12(10-22)11-23-18-20-16(19)15-13-7-3-2-4-8-14(13)24-17(15)21-18;1-21-8-4-5-11(9-21)10-22-17-19-15(18)14-12-6-2-3-7-13(12)23-16(14)20-17/h2-4,7-8,15,17H,5-6,9-14H2,1H3,(H2,24,25,26);13-14H,5-12H2,1-4H3,(H2,22,23,24);12-13H,3-11H2,1-2H3,(H2,20,21,22);2*11-12H,3-10H2,1-2H3,(H2,19,20,21);12H,2-11H2,1H3,(H2,19,20,21);11H,2-10H2,1H3,(H2,18,19,20)
InChIKeyRLYLMNQMDQPXKQ-UHFFFAOYSA-N
MW2642.13 g/mol
LogP29.60
Rot. Bonds23

About 7-tert-butyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[(1-methylpiperidin-3-yl)methylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine

7-tert-butyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[(1-methylpiperidin-3-yl)methylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine (PubChem CID 160663281) has the molecular formula C134H190N28S14 and a molecular weight of 2642.13 g/mol. Its IUPAC name is 7-tert-butyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[(1-methylpiperidin-3-yl)methylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

Compound Name7-tert-butyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[(1-methylpiperidin-3-yl)methylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
PubChem CID160663281
Molecular FormulaC134H190N28S14
Molecular Weight2642.13 g/mol
Exact Mass2639.18
IUPAC Name7-tert-butyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[(1-methylpiperidin-3-yl)methylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
SMILESCC1CCCc2sc3nc(SCC4CCCN(C)C4)nc(N)c3c21.CC1CCc2c(sc3nc(SCC4CCCN(C)C4)nc(N)c23)C1.CCC1CCc2c(sc3nc(SCC4CCCN(C)C4)nc(N)c23)C1.CN1CCCC(CSc2nc(N)c3c4c(sc3n2)CC(C(C)(C)C)CC4)C1.CN1CCCC(CSc2nc(N)c3c4c(sc3n2)CC(c2ccccc2)CC4)C1.CN1CCCC(CSc2nc(N)c3c4c(sc3n2)CCCC4)C1.CN1CCCC(CSc2nc(N)c3c4c(sc3n2)CCCCC4)C1
InChIInChI=1S/C23H28N4S2.C21H32N4S2.C19H28N4S2.3C18H26N4S2.C17H24N4S2/c1-27-11-5-6-15(13-27)14-28-23-25-21(24)20-18-10-9-17(16-7-3-2-4-8-16)12-19(18)29-22(20)26-23;1-21(2,3)14-7-8-15-16(10-14)27-19-17(15)18(22)23-20(24-19)26-12-13-6-5-9-25(4)11-13;1-3-12-6-7-14-15(9-12)25-18-16(14)17(20)21-19(22-18)24-11-13-5-4-8-23(2)10-13;1-11-5-3-7-13-14(11)15-16(19)20-18(21-17(15)24-13)23-10-12-6-4-8-22(2)9-12;1-11-5-6-13-14(8-11)24-17-15(13)16(19)20-18(21-17)23-10-12-4-3-7-22(2)9-12;1-22-9-5-6-12(10-22)11-23-18-20-16(19)15-13-7-3-2-4-8-14(13)24-17(15)21-18;1-21-8-4-5-11(9-21)10-22-17-19-15(18)14-12-6-2-3-7-13(12)23-16(14)20-17/h2-4,7-8,15,17H,5-6,9-14H2,1H3,(H2,24,25,26);13-14H,5-12H2,1-4H3,(H2,22,23,24);12-13H,3-11H2,1-2H3,(H2,20,21,22);2*11-12H,3-10H2,1-2H3,(H2,19,20,21);12H,2-11H2,1H3,(H2,19,20,21);11H,2-10H2,1H3,(H2,18,19,20)
InChIKeyRLYLMNQMDQPXKQ-UHFFFAOYSA-N
XLogP29.60
TPSA385.28 Ų
H-Bond Donors7
H-Bond Acceptors42
Rotatable Bonds23
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002642.13
LogP ≤ 529.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1042

Analyze 7-tert-butyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[(1-methylpiperidin-3-yl)methylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[(1-methylpiperidin-3-yl)methylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine?
The IUPAC name of 7-tert-butyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[(1-methylpiperidin-3-yl)methylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine (CID 160663281) is 7-tert-butyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[(1-methylpiperidin-3-yl)methylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine.
What is the SMILES notation for 7-tert-butyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[(1-methylpiperidin-3-yl)methylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine?
The canonical SMILES for 7-tert-butyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[(1-methylpiperidin-3-yl)methylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine is CC1CCCc2sc3nc(SCC4CCCN(C)C4)nc(N)c3c21.CC1CCc2c(sc3nc(SCC4CCCN(C)C4)nc(N)c23)C1.CCC1CCc2c(sc3nc(SCC4CCCN(C)C4)nc(N)c23)C1.CN1CCCC(CSc2nc(N)c3c4c(sc3n2)CC(C(C)(C)C)CC4)C1.CN1CCCC(CSc2nc(N)c3c4c(sc3n2)CC(c2ccccc2)CC4)C1.CN1CCCC(CSc2nc(N)c3c4c(sc3n2)CCCC4)C1.CN1CCCC(CSc2nc(N)c3c4c(sc3n2)CCCCC4)C1.
What is the InChIKey of 7-tert-butyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[(1-methylpiperidin-3-yl)methylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is RLYLMNQMDQPXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4S2.C21H32N4S2.C19H28N4S2.3C18H26N4S2.C17H24N4S2/c1-27-11-5-6-15(13-27)14-28-23-25-21(24)20-18-10-9-17(16-7-3-2-4-8-16)12-19(18)29-22(20)26-23;1-21(2,3)14-7-8-15-16(10-14)27-19-17(15)18(22)23-20(24-19)26-12-13-6-5-9-25(4)11-13;1-3-12-6-7-14-15(9-12)25-18-16(14)17(20)21-19(22-18)24-11-13-5-4-8-23(2)10-13;1-11-5-3-7-13-14(11)15-16(19)20-18(21-17(15)24-13)23-10-12-6-4-8-22(2)9-12;1-11-5-6-13-14(8-11)24-17-15(13)16(19)20-18(21-17)23-10-12-4-3-7-22(2)9-12;1-22-9-5-6-12(10-22)11-23-18-20-16(19)15-13-7-3-2-4-8-14(13)24-17(15)21-18;1-21-8-4-5-11(9-21)10-22-17-19-15(18)14-12-6-2-3-7-13(12)23-16(14)20-17/h2-4,7-8,15,17H,5-6,9-14H2,1H3,(H2,24,25,26);13-14H,5-12H2,1-4H3,(H2,22,23,24);12-13H,3-11H2,1-2H3,(H2,20,21,22);2*11-12H,3-10H2,1-2H3,(H2,19,20,21);12H,2-11H2,1H3,(H2,19,20,21);11H,2-10H2,1H3,(H2,18,19,20).
What are the key properties of 7-tert-butyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[(1-methylpiperidin-3-yl)methylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine?
7-tert-butyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[(1-methylpiperidin-3-yl)methylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine has a molecular weight of 2642.13 g/mol, XLogP of 29.60, 23 rotatable bonds, 7 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-methyl-2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2-[(1-methylpiperidin-3-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[(1-methylpiperidin-3-yl)methylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine is sourced from PubChem (CID 160663281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).