2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5-dimethyl-13-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;4-[(2,5-dimethyl-8-oxo-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-3-methoxy-N-methylbenzamide;13-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2,5-dimethyl-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one

C91H106N30O8S4 — CID 167548803

About 2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5-dimethyl-13-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;4-[(2,5-dimethyl-8-oxo-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-3-methoxy-N-methylbenzamide;13-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2,5-dimethyl-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one

2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5-dimethyl-13-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;4-[(2,5-dimethyl-8-oxo-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-3-methoxy-N-methylbenzamide;13-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2,5-dimethyl-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one (PubChem CID 167548803) has the molecular formula C91H106N30O8S4 and a molecular weight of 1876.32 g/mol. Its IUPAC name is 2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5-dimethyl-13-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;4-[(2,5-dimethyl-8-oxo-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-3-methoxy-N-methylbenzamide;13-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2,5-dimethyl-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one.

Molecular Properties

• Compound Name: 2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5-dimethyl-13-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;4-[(2,5-dimethyl-8-oxo-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-3-methoxy-N-methylbenzamide;13-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2,5-dimethyl-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
• PubChem CID: 167548803
• Molecular Formula: C91H106N30O8S4
• Molecular Weight: 1876.32 g/mol
• Exact Mass: 1874.77
• IUPAC Name: 2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5-dimethyl-13-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;4-[(2,5-dimethyl-8-oxo-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-3-methoxy-N-methylbenzamide;13-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2,5-dimethyl-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
• SMILES: CNC(=O)c1ccc(Nc2ncc3c(n2)N(C)c2sc(C)nc2C(=O)N3C(C)C)c(OC)c1.COc1cc2c(cc1Nc1ncc3c(n1)N(C)c1sc(C)nc1C(=O)N3C(C)C)CN(C)CC2.Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc1N(C(C)C)C2=O.Cc1nc2c(s1)N(C)c1nc(Nc3ccc4c(c3)CCC(=O)N4)ncc1N(C(C)C)C2=O
• InChI: InChI=1S/C24H29N7O2S.C23H29N9OS.C22H25N7O3S.C22H23N7O2S/c1-13(2)31-18-11-25-24(28-21(18)30(5)23-20(22(31)32)26-14(3)34-23)27-17-9-16-12-29(4)8-7-15(16)10-19(17)33-6;1-14(2)32-17-13-25-23(28-20(17)30(5)22-19(21(32)33)26-15(3)34-22)27-18-7-6-16(12-24-18)31-10-8-29(4)9-11-31;1-11(2)29-15-10-24-22(26-14-8-7-13(19(30)23-4)9-16(14)32-6)27-18(15)28(5)21-17(20(29)31)25-12(3)33-21;1-11(2)29-16-10-23-22(25-14-6-7-15-13(9-14)5-8-17(30)26-15)27-19(16)28(4)21-18(20(29)31)24-12(3)32-21/h9-11,13H,7-8,12H2,1-6H3,(H,25,27,28);6-7,12-14H,8-11H2,1-5H3,(H,24,25,27,28);7-11H,1-6H3,(H,23,30)(H,24,26,27);6-7,9-11H,5,8H2,1-4H3,(H,26,30)(H,23,25,27)
• InChIKey: CDKATCVLPSJJAE-UHFFFAOYSA-N
• XLogP: 14.88
• TPSA: 396.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 36
• Rotatable Bonds: 16
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1876.32
LogP ≤ 5	14.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5-dimethyl-13-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;4-[(2,5-dimethyl-8-oxo-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-3-methoxy-N-methylbenzamide;13-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2,5-dimethyl-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?

The IUPAC name of 2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5-dimethyl-13-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;4-[(2,5-dimethyl-8-oxo-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-3-methoxy-N-methylbenzamide;13-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2,5-dimethyl-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one (CID 167548803) is 2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5-dimethyl-13-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;4-[(2,5-dimethyl-8-oxo-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-3-methoxy-N-methylbenzamide;13-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2,5-dimethyl-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one.

What is the SMILES notation for 2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5-dimethyl-13-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;4-[(2,5-dimethyl-8-oxo-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-3-methoxy-N-methylbenzamide;13-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2,5-dimethyl-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?

The canonical SMILES for 2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5-dimethyl-13-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;4-[(2,5-dimethyl-8-oxo-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-3-methoxy-N-methylbenzamide;13-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2,5-dimethyl-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one is CNC(=O)c1ccc(Nc2ncc3c(n2)N(C)c2sc(C)nc2C(=O)N3C(C)C)c(OC)c1.COc1cc2c(cc1Nc1ncc3c(n1)N(C)c1sc(C)nc1C(=O)N3C(C)C)CN(C)CC2.Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc1N(C(C)C)C2=O.Cc1nc2c(s1)N(C)c1nc(Nc3ccc4c(c3)CCC(=O)N4)ncc1N(C(C)C)C2=O.

What is the InChIKey of 2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5-dimethyl-13-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;4-[(2,5-dimethyl-8-oxo-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-3-methoxy-N-methylbenzamide;13-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2,5-dimethyl-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?

The InChIKey is CDKATCVLPSJJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2S.C23H29N9OS.C22H25N7O3S.C22H23N7O2S/c1-13(2)31-18-11-25-24(28-21(18)30(5)23-20(22(31)32)26-14(3)34-23)27-17-9-16-12-29(4)8-7-15(16)10-19(17)33-6;1-14(2)32-17-13-25-23(28-20(17)30(5)22-19(21(32)33)26-15(3)34-22)27-18-7-6-16(12-24-18)31-10-8-29(4)9-11-31;1-11(2)29-15-10-24-22(26-14-8-7-13(19(30)23-4)9-16(14)32-6)27-18(15)28(5)21-17(20(29)31)25-12(3)33-21;1-11(2)29-16-10-23-22(25-14-6-7-15-13(9-14)5-8-17(30)26-15)27-19(16)28(4)21-18(20(29)31)24-12(3)32-21/h9-11,13H,7-8,12H2,1-6H3,(H,25,27,28);6-7,12-14H,8-11H2,1-5H3,(H,24,25,27,28);7-11H,1-6H3,(H,23,30)(H,24,26,27);6-7,9-11H,5,8H2,1-4H3,(H,26,30)(H,23,25,27).

What are the key properties of 2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5-dimethyl-13-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;4-[(2,5-dimethyl-8-oxo-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-3-methoxy-N-methylbenzamide;13-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2,5-dimethyl-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?

2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5-dimethyl-13-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;4-[(2,5-dimethyl-8-oxo-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-3-methoxy-N-methylbenzamide;13-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2,5-dimethyl-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one has a molecular weight of 1876.32 g/mol, XLogP of 14.88, 16 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethyl-13-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5-dimethyl-13-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;4-[(2,5-dimethyl-8-oxo-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]-3-methoxy-N-methylbenzamide;13-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-2,5-dimethyl-9-propan-2-yl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one is sourced from PubChem (CID 167548803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).