7-tert-butyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine

C97H136N20S10 — CID 160717343

IUPAC7-tert-butyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
SMILESCCC1CCc2c(sc3nc(SCCC4CCCN4C)nc(N)c23)C1.CN1CCCC(CSc2nc(N)c3c4c(sc3n2)CCC4)C1.CN1CCCC1CCSc1nc(N)c2c3c(sc2n1)CC(C(C)(C)C)CC3.CN1CCCC1CCSc1nc(N)c2c3c(sc2n1)CC(c1ccccc1)CC3.CN1CCCC1CCSc1nc(N)c2c3c(sc2n1)CCCCC3
InChIInChI=1S/C23H28N4S2.C21H32N4S2.C19H28N4S2.C18H26N4S2.C16H22N4S2/c1-27-12-5-8-17(27)11-13-28-23-25-21(24)20-18-10-9-16(15-6-3-2-4-7-15)14-19(18)29-22(20)26-23;1-21(2,3)13-7-8-15-16(12-13)27-19-17(15)18(22)23-20(24-19)26-11-9-14-6-5-10-25(14)4;1-3-12-6-7-14-15(11-12)25-18-16(14)17(20)21-19(22-18)24-10-8-13-5-4-9-23(13)2;1-22-10-5-6-12(22)9-11-23-18-20-16(19)15-13-7-3-2-4-8-14(13)24-17(15)21-18;1-20-7-3-4-10(8-20)9-21-16-18-14(17)13-11-5-2-6-12(11)22-15(13)19-16/h2-4,6-7,16-17H,5,8-14H2,1H3,(H2,24,25,26);13-14H,5-12H2,1-4H3,(H2,22,23,24);12-13H,3-11H2,1-2H3,(H2,20,21,22);12H,2-11H2,1H3,(H2,19,20,21);10H,2-9H2,1H3,(H2,17,18,19)
InChIKeyRSQLZGQXVVVWJC-UHFFFAOYSA-N
MW1902.96 g/mol
LogP21.80
Rot. Bonds21

About 7-tert-butyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine

7-tert-butyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine (PubChem CID 160717343) has the molecular formula C97H136N20S10 and a molecular weight of 1902.96 g/mol. Its IUPAC name is 7-tert-butyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-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-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
PubChem CID160717343
Molecular FormulaC97H136N20S10
Molecular Weight1902.96 g/mol
Exact Mass1900.85
IUPAC Name7-tert-butyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
SMILESCCC1CCc2c(sc3nc(SCCC4CCCN4C)nc(N)c23)C1.CN1CCCC(CSc2nc(N)c3c4c(sc3n2)CCC4)C1.CN1CCCC1CCSc1nc(N)c2c3c(sc2n1)CC(C(C)(C)C)CC3.CN1CCCC1CCSc1nc(N)c2c3c(sc2n1)CC(c1ccccc1)CC3.CN1CCCC1CCSc1nc(N)c2c3c(sc2n1)CCCCC3
InChIInChI=1S/C23H28N4S2.C21H32N4S2.C19H28N4S2.C18H26N4S2.C16H22N4S2/c1-27-12-5-8-17(27)11-13-28-23-25-21(24)20-18-10-9-16(15-6-3-2-4-7-15)14-19(18)29-22(20)26-23;1-21(2,3)13-7-8-15-16(12-13)27-19-17(15)18(22)23-20(24-19)26-11-9-14-6-5-10-25(14)4;1-3-12-6-7-14-15(11-12)25-18-16(14)17(20)21-19(22-18)24-10-8-13-5-4-9-23(13)2;1-22-10-5-6-12(22)9-11-23-18-20-16(19)15-13-7-3-2-4-8-14(13)24-17(15)21-18;1-20-7-3-4-10(8-20)9-21-16-18-14(17)13-11-5-2-6-12(11)22-15(13)19-16/h2-4,6-7,16-17H,5,8-14H2,1H3,(H2,24,25,26);13-14H,5-12H2,1-4H3,(H2,22,23,24);12-13H,3-11H2,1-2H3,(H2,20,21,22);12H,2-11H2,1H3,(H2,19,20,21);10H,2-9H2,1H3,(H2,17,18,19)
InChIKeyRSQLZGQXVVVWJC-UHFFFAOYSA-N
XLogP21.80
TPSA275.20 Ų
H-Bond Donors5
H-Bond Acceptors30
Rotatable Bonds21
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001902.96
LogP ≤ 521.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1030

Analyze 7-tert-butyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-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-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-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-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine (CID 160717343) is 7-tert-butyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-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-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-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-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine is CCC1CCc2c(sc3nc(SCCC4CCCN4C)nc(N)c23)C1.CN1CCCC(CSc2nc(N)c3c4c(sc3n2)CCC4)C1.CN1CCCC1CCSc1nc(N)c2c3c(sc2n1)CC(C(C)(C)C)CC3.CN1CCCC1CCSc1nc(N)c2c3c(sc2n1)CC(c1ccccc1)CC3.CN1CCCC1CCSc1nc(N)c2c3c(sc2n1)CCCCC3.
What is the InChIKey of 7-tert-butyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is RSQLZGQXVVVWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4S2.C21H32N4S2.C19H28N4S2.C18H26N4S2.C16H22N4S2/c1-27-12-5-8-17(27)11-13-28-23-25-21(24)20-18-10-9-16(15-6-3-2-4-7-15)14-19(18)29-22(20)26-23;1-21(2,3)13-7-8-15-16(12-13)27-19-17(15)18(22)23-20(24-19)26-11-9-14-6-5-10-25(14)4;1-3-12-6-7-14-15(11-12)25-18-16(14)17(20)21-19(22-18)24-10-8-13-5-4-9-23(13)2;1-22-10-5-6-12(22)9-11-23-18-20-16(19)15-13-7-3-2-4-8-14(13)24-17(15)21-18;1-20-7-3-4-10(8-20)9-21-16-18-14(17)13-11-5-2-6-12(11)22-15(13)19-16/h2-4,6-7,16-17H,5,8-14H2,1H3,(H2,24,25,26);13-14H,5-12H2,1-4H3,(H2,22,23,24);12-13H,3-11H2,1-2H3,(H2,20,21,22);12H,2-11H2,1H3,(H2,19,20,21);10H,2-9H2,1H3,(H2,17,18,19).
What are the key properties of 7-tert-butyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine?
7-tert-butyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine has a molecular weight of 1902.96 g/mol, XLogP of 21.80, 21 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;7-ethyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;10-[(1-methylpiperidin-3-yl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine;2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-7-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;5-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine is sourced from PubChem (CID 160717343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).