(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-10,10-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-12,12-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide;N-[3-[4-[(2-methoxy-1-phenylethyl)-methylamino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide

C131H145N23O11S4 — CID 157051831

About (E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-10,10-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-12,12-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide;N-[3-[4-[(2-methoxy-1-phenylethyl)-methylamino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide

(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-10,10-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-12,12-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide;N-[3-[4-[(2-methoxy-1-phenylethyl)-methylamino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide (PubChem CID 157051831) has the molecular formula C131H145N23O11S4 and a molecular weight of 2346.02 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-10,10-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-12,12-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide;N-[3-[4-[(2-methoxy-1-phenylethyl)-methylamino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-10,10-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-12,12-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide;N-[3-[4-[(2-methoxy-1-phenylethyl)-methylamino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
• PubChem CID: 157051831
• Molecular Formula: C131H145N23O11S4
• Molecular Weight: 2346.02 g/mol
• Exact Mass: 2344.04
• IUPAC Name: (E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-10,10-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-12,12-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide;N-[3-[4-[(2-methoxy-1-phenylethyl)-methylamino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N(C)C(COC)c4ccccc4)c23)c1.C=CC(=O)Nc1cccc(-c2csc3ncnc(N[C@H](CO)c4ccccc4)c23)c1.CN(C)C/C=C/C(=O)N1C(C)(C)Cc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1(C)C.CN(C)C/C=C/C(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1(C)C.CN(C)C/C=C/C(=O)N1Cc2sc3ncnc(N[C@H](CO)c4ccccc4)c3c2CC1(C)C
• InChI: InChI=1S/C31H28N4O3.C27H35N5O2S.2C25H31N5O2S.C23H20N4O2S/c1-4-26(36)34-24-17-11-16-23(18-24)27-28-30(35(2)25(19-37-3)21-12-7-5-8-13-21)32-20-33-31(28)38-29(27)22-14-9-6-10-15-22;1-26(2)15-19-22-24(30-20(16-33)18-11-8-7-9-12-18)28-17-29-25(22)35-23(19)27(3,4)32(26)21(34)13-10-14-31(5)6;1-25(2)22-18(12-14-30(25)20(32)11-8-13-29(3)4)21-23(26-16-27-24(21)33-22)28-19(15-31)17-9-6-5-7-10-17;1-25(2)13-18-20(14-30(25)21(32)11-8-12-29(3)4)33-24-22(18)23(26-16-27-24)28-19(15-31)17-9-6-5-7-10-17;1-2-20(29)26-17-10-6-9-16(11-17)18-13-30-23-21(18)22(24-14-25-23)27-19(12-28)15-7-4-3-5-8-15/h4-18,20,25H,1,19H2,2-3H3,(H,34,36);7-13,17,20,33H,14-16H2,1-6H3,(H,28,29,30);2*5-11,16,19,31H,12-15H2,1-4H3,(H,26,27,28);2-11,13-14,19,28H,1,12H2,(H,26,29)(H,24,25,27)/b;13-10+;2*11-8+;/t;20-;3*19-/m.1111/s1
• InChIKey: AAHIYVNUWRQDAU-OFHXTTGPSA-N
• XLogP: 22.68
• TPSA: 412.40 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 33
• Rotatable Bonds: 37
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2346.02
LogP ≤ 5	22.68
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-10,10-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-12,12-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide;N-[3-[4-[(2-methoxy-1-phenylethyl)-methylamino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?

The IUPAC name of (E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-10,10-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-12,12-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide;N-[3-[4-[(2-methoxy-1-phenylethyl)-methylamino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide (CID 157051831) is (E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-10,10-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-12,12-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide;N-[3-[4-[(2-methoxy-1-phenylethyl)-methylamino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-10,10-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-12,12-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide;N-[3-[4-[(2-methoxy-1-phenylethyl)-methylamino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-10,10-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-12,12-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide;N-[3-[4-[(2-methoxy-1-phenylethyl)-methylamino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N(C)C(COC)c4ccccc4)c23)c1.C=CC(=O)Nc1cccc(-c2csc3ncnc(N[C@H](CO)c4ccccc4)c23)c1.CN(C)C/C=C/C(=O)N1C(C)(C)Cc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1(C)C.CN(C)C/C=C/C(=O)N1CCc2c(sc3ncnc(N[C@H](CO)c4ccccc4)c23)C1(C)C.CN(C)C/C=C/C(=O)N1Cc2sc3ncnc(N[C@H](CO)c4ccccc4)c3c2CC1(C)C.

What is the InChIKey of (E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-10,10-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-12,12-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide;N-[3-[4-[(2-methoxy-1-phenylethyl)-methylamino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?

The InChIKey is AAHIYVNUWRQDAU-OFHXTTGPSA-N. The full InChI is InChI=1S/C31H28N4O3.C27H35N5O2S.2C25H31N5O2S.C23H20N4O2S/c1-4-26(36)34-24-17-11-16-23(18-24)27-28-30(35(2)25(19-37-3)21-12-7-5-8-13-21)32-20-33-31(28)38-29(27)22-14-9-6-10-15-22;1-26(2)15-19-22-24(30-20(16-33)18-11-8-7-9-12-18)28-17-29-25(22)35-23(19)27(3,4)32(26)21(34)13-10-14-31(5)6;1-25(2)22-18(12-14-30(25)20(32)11-8-13-29(3)4)21-23(26-16-27-24(21)33-22)28-19(15-31)17-9-6-5-7-10-17;1-25(2)13-18-20(14-30(25)21(32)11-8-12-29(3)4)33-24-22(18)23(26-16-27-24)28-19(15-31)17-9-6-5-7-10-17;1-2-20(29)26-17-10-6-9-16(11-17)18-13-30-23-21(18)22(24-14-25-23)27-19(12-28)15-7-4-3-5-8-15/h4-18,20,25H,1,19H2,2-3H3,(H,34,36);7-13,17,20,33H,14-16H2,1-6H3,(H,28,29,30);2*5-11,16,19,31H,12-15H2,1-4H3,(H,26,27,28);2-11,13-14,19,28H,1,12H2,(H,26,29)(H,24,25,27)/b;13-10+;2*11-8+;/t;20-;3*19-/m.1111/s1.

What are the key properties of (E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-10,10-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-12,12-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide;N-[3-[4-[(2-methoxy-1-phenylethyl)-methylamino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide?

(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-10,10-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-12,12-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide;N-[3-[4-[(2-methoxy-1-phenylethyl)-methylamino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide has a molecular weight of 2346.02 g/mol, XLogP of 22.68, 37 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-10,10-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-12,12-dimethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;(E)-4-(dimethylamino)-1-[3-[[(1S)-2-hydroxy-1-phenylethyl]amino]-10,10,12,12-tetramethyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one;N-[3-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide;N-[3-[4-[(2-methoxy-1-phenylethyl)-methylamino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 157051831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).