3-(azepan-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one;[1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropyl]methyl methanesulfonate;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4,4-difluoropiperidin-1-yl)-2,2-dimethylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethyl-3-morpholin-4-ylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3,5-dimethylpiperazin-1-yl)-2,2-dimethylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethyl-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)-2,2-dimethylpropan-1-one

C195H228F2N50O12S8 — CID 158557562

About 3-(azepan-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one;[1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropyl]methyl methanesulfonate;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4,4-difluoropiperidin-1-yl)-2,2-dimethylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethyl-3-morpholin-4-ylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3,5-dimethylpiperazin-1-yl)-2,2-dimethylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethyl-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)-2,2-dimethylpropan-1-one

3-(azepan-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one;[1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropyl]methyl methanesulfonate;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4,4-difluoropiperidin-1-yl)-2,2-dimethylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethyl-3-morpholin-4-ylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3,5-dimethylpiperazin-1-yl)-2,2-dimethylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethyl-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)-2,2-dimethylpropan-1-one (PubChem CID 158557562) has the molecular formula C195H228F2N50O12S8 and a molecular weight of 3758.84 g/mol. Its IUPAC name is 3-(azepan-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one;[1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropyl]methyl methanesulfonate;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4,4-difluoropiperidin-1-yl)-2,2-dimethylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethyl-3-morpholin-4-ylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3,5-dimethylpiperazin-1-yl)-2,2-dimethylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethyl-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

• Compound Name: 3-(azepan-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one;[1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropyl]methyl methanesulfonate;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4,4-difluoropiperidin-1-yl)-2,2-dimethylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethyl-3-morpholin-4-ylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3,5-dimethylpiperazin-1-yl)-2,2-dimethylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethyl-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)-2,2-dimethylpropan-1-one
• PubChem CID: 158557562
• Molecular Formula: C195H228F2N50O12S8
• Molecular Weight: 3758.84 g/mol
• Exact Mass: 3755.65
• IUPAC Name: 3-(azepan-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one;[1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropyl]methyl methanesulfonate;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4,4-difluoropiperidin-1-yl)-2,2-dimethylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethyl-3-morpholin-4-ylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3,5-dimethylpiperazin-1-yl)-2,2-dimethylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethyl-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)-2,2-dimethylpropan-1-one
• SMILES: CC(C)(CN1CCC(F)(F)CC1)C(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.CC(C)(CN1CCC(O)CC1)C(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.CC(C)(CN1CCCCCC1)C(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.CC(C)(CN1CCOCC1)C(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.CC(C)N1CCN(CC(C)(C)C(=O)N2CC=C(c3cc4c(Nc5ccc6ncsc6c5)ncnc4[nH]3)CC2)CC1.CC1CN(CC(C)(C)C(=O)N2CC=C(c3cc4c(Nc5ccc6ncsc6c5)ncnc4[nH]3)CC2)CC(C)N1.CS(=O)(=O)OCC1(C(=O)N2CC=C(c3cc4c(Nc5ccc6ncsc6c5)ncnc4[nH]3)CC2)CC1
• InChI: InChI=1S/C30H38N8OS.C29H36N8OS.C29H35N7OS.C28H31F2N7OS.C28H33N7O2S.C27H31N7O2S.C24H24N6O4S2/c1-20(2)37-13-11-36(12-14-37)17-30(3,4)29(39)38-9-7-21(8-10-38)25-16-23-27(31-18-32-28(23)35-25)34-22-5-6-24-26(15-22)40-19-33-24;1-18-13-36(14-19(2)33-18)15-29(3,4)28(38)37-9-7-20(8-10-37)24-12-22-26(30-16-31-27(22)35-24)34-21-5-6-23-25(11-21)39-17-32-23;1-29(2,17-35-11-5-3-4-6-12-35)28(37)36-13-9-20(10-14-36)24-16-22-26(30-18-31-27(22)34-24)33-21-7-8-23-25(15-21)38-19-32-23;1-27(2,15-36-11-7-28(29,30)8-12-36)26(38)37-9-5-18(6-10-37)22-14-20-24(31-16-32-25(20)35-22)34-19-3-4-21-23(13-19)39-17-33-21;1-28(2,15-34-9-7-20(36)8-10-34)27(37)35-11-5-18(6-12-35)23-14-21-25(29-16-30-26(21)33-23)32-19-3-4-22-24(13-19)38-17-31-22;1-27(2,15-33-9-11-36-12-10-33)26(35)34-7-5-18(6-8-34)22-14-20-24(28-16-29-25(20)32-22)31-19-3-4-21-23(13-19)37-17-30-21;1-36(32,33)34-12-24(6-7-24)23(31)30-8-4-15(5-9-30)19-11-17-21(25-13-26-22(17)29-19)28-16-2-3-18-20(10-16)35-14-27-18/h5-7,15-16,18-20H,8-14,17H2,1-4H3,(H2,31,32,34,35);5-7,11-12,16-19,33H,8-10,13-15H2,1-4H3,(H2,30,31,34,35);7-9,15-16,18-19H,3-6,10-14,17H2,1-2H3,(H2,30,31,33,34);3-5,13-14,16-17H,6-12,15H2,1-2H3,(H2,31,32,34,35);3-5,13-14,16-17,20,36H,6-12,15H2,1-2H3,(H2,29,30,32,33);3-5,13-14,16-17H,6-12,15H2,1-2H3,(H2,28,29,31,32);2-4,10-11,13-14H,5-9,12H2,1H3,(H2,25,26,28,29)
• InChIKey: HQMBXHCNXSASCH-UHFFFAOYSA-N
• XLogP: 33.51
• TPSA: 715.14 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 55
• Rotatable Bonds: 44
• Heavy Atoms: 267
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3758.84
LogP ≤ 5	33.51
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	55

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one;[1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropyl]methyl methanesulfonate;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4,4-difluoropiperidin-1-yl)-2,2-dimethylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethyl-3-morpholin-4-ylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3,5-dimethylpiperazin-1-yl)-2,2-dimethylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethyl-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)-2,2-dimethylpropan-1-one?

The IUPAC name of 3-(azepan-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one;[1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropyl]methyl methanesulfonate;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4,4-difluoropiperidin-1-yl)-2,2-dimethylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethyl-3-morpholin-4-ylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3,5-dimethylpiperazin-1-yl)-2,2-dimethylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethyl-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)-2,2-dimethylpropan-1-one (CID 158557562) is 3-(azepan-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one;[1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropyl]methyl methanesulfonate;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4,4-difluoropiperidin-1-yl)-2,2-dimethylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethyl-3-morpholin-4-ylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3,5-dimethylpiperazin-1-yl)-2,2-dimethylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethyl-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)-2,2-dimethylpropan-1-one.

What is the SMILES notation for 3-(azepan-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one;[1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropyl]methyl methanesulfonate;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4,4-difluoropiperidin-1-yl)-2,2-dimethylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethyl-3-morpholin-4-ylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3,5-dimethylpiperazin-1-yl)-2,2-dimethylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethyl-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)-2,2-dimethylpropan-1-one?

The canonical SMILES for 3-(azepan-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one;[1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropyl]methyl methanesulfonate;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4,4-difluoropiperidin-1-yl)-2,2-dimethylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethyl-3-morpholin-4-ylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3,5-dimethylpiperazin-1-yl)-2,2-dimethylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethyl-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)-2,2-dimethylpropan-1-one is CC(C)(CN1CCC(F)(F)CC1)C(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.CC(C)(CN1CCC(O)CC1)C(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.CC(C)(CN1CCCCCC1)C(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.CC(C)(CN1CCOCC1)C(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.CC(C)N1CCN(CC(C)(C)C(=O)N2CC=C(c3cc4c(Nc5ccc6ncsc6c5)ncnc4[nH]3)CC2)CC1.CC1CN(CC(C)(C)C(=O)N2CC=C(c3cc4c(Nc5ccc6ncsc6c5)ncnc4[nH]3)CC2)CC(C)N1.CS(=O)(=O)OCC1(C(=O)N2CC=C(c3cc4c(Nc5ccc6ncsc6c5)ncnc4[nH]3)CC2)CC1.

What is the InChIKey of 3-(azepan-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one;[1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropyl]methyl methanesulfonate;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4,4-difluoropiperidin-1-yl)-2,2-dimethylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethyl-3-morpholin-4-ylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3,5-dimethylpiperazin-1-yl)-2,2-dimethylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethyl-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)-2,2-dimethylpropan-1-one?

The InChIKey is HQMBXHCNXSASCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8OS.C29H36N8OS.C29H35N7OS.C28H31F2N7OS.C28H33N7O2S.C27H31N7O2S.C24H24N6O4S2/c1-20(2)37-13-11-36(12-14-37)17-30(3,4)29(39)38-9-7-21(8-10-38)25-16-23-27(31-18-32-28(23)35-25)34-22-5-6-24-26(15-22)40-19-33-24;1-18-13-36(14-19(2)33-18)15-29(3,4)28(38)37-9-7-20(8-10-37)24-12-22-26(30-16-31-27(22)35-24)34-21-5-6-23-25(11-21)39-17-32-23;1-29(2,17-35-11-5-3-4-6-12-35)28(37)36-13-9-20(10-14-36)24-16-22-26(30-18-31-27(22)34-24)33-21-7-8-23-25(15-21)38-19-32-23;1-27(2,15-36-11-7-28(29,30)8-12-36)26(38)37-9-5-18(6-10-37)22-14-20-24(31-16-32-25(20)35-22)34-19-3-4-21-23(13-19)39-17-33-21;1-28(2,15-34-9-7-20(36)8-10-34)27(37)35-11-5-18(6-12-35)23-14-21-25(29-16-30-26(21)33-23)32-19-3-4-22-24(13-19)38-17-31-22;1-27(2,15-33-9-11-36-12-10-33)26(35)34-7-5-18(6-8-34)22-14-20-24(28-16-29-25(20)32-22)31-19-3-4-21-23(13-19)37-17-30-21;1-36(32,33)34-12-24(6-7-24)23(31)30-8-4-15(5-9-30)19-11-17-21(25-13-26-22(17)29-19)28-16-2-3-18-20(10-16)35-14-27-18/h5-7,15-16,18-20H,8-14,17H2,1-4H3,(H2,31,32,34,35);5-7,11-12,16-19,33H,8-10,13-15H2,1-4H3,(H2,30,31,34,35);7-9,15-16,18-19H,3-6,10-14,17H2,1-2H3,(H2,30,31,33,34);3-5,13-14,16-17H,6-12,15H2,1-2H3,(H2,31,32,34,35);3-5,13-14,16-17,20,36H,6-12,15H2,1-2H3,(H2,29,30,32,33);3-5,13-14,16-17H,6-12,15H2,1-2H3,(H2,28,29,31,32);2-4,10-11,13-14H,5-9,12H2,1H3,(H2,25,26,28,29).

What are the key properties of 3-(azepan-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one;[1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropyl]methyl methanesulfonate;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4,4-difluoropiperidin-1-yl)-2,2-dimethylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethyl-3-morpholin-4-ylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3,5-dimethylpiperazin-1-yl)-2,2-dimethylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethyl-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)-2,2-dimethylpropan-1-one?

3-(azepan-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one;[1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropyl]methyl methanesulfonate;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4,4-difluoropiperidin-1-yl)-2,2-dimethylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethyl-3-morpholin-4-ylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3,5-dimethylpiperazin-1-yl)-2,2-dimethylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethyl-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)-2,2-dimethylpropan-1-one has a molecular weight of 3758.84 g/mol, XLogP of 33.51, 44 rotatable bonds, 16 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(azepan-1-yl)-1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylpropan-1-one;[1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropyl]methyl methanesulfonate;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4,4-difluoropiperidin-1-yl)-2,2-dimethylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethyl-3-morpholin-4-ylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(3,5-dimethylpiperazin-1-yl)-2,2-dimethylpropan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethyl-3-(4-propan-2-ylpiperazin-1-yl)propan-1-one;1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(4-hydroxypiperidin-1-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 158557562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).