1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(dimethylamino)propan-1-one;4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide;tert-butyl 4-[4-[[2-(benzylamino)-1,3-benzothiazol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-(3-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;3-(dimethylamino)-1-[4-[4-(1H-indazol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;1-[4-[4-[(3-methyl-2H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-piperidin-1-ylpropan-1-one

C178H194N50O11S3 — CID 158847559

About 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(dimethylamino)propan-1-one;4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide;tert-butyl 4-[4-[[2-(benzylamino)-1,3-benzothiazol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-(3-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;3-(dimethylamino)-1-[4-[4-(1H-indazol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;1-[4-[4-[(3-methyl-2H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-piperidin-1-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-(dimethylamino)propan-1-one;4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide;tert-butyl 4-[4-[[2-(benzylamino)-1,3-benzothiazol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-(3-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;3-(dimethylamino)-1-[4-[4-(1H-indazol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;1-[4-[4-[(3-methyl-2H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-piperidin-1-ylpropan-1-one (PubChem CID 158847559) has the molecular formula C178H194N50O11S3 and a molecular weight of 3306.05 g/mol. Its IUPAC name is 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(dimethylamino)propan-1-one;4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide;tert-butyl 4-[4-[[2-(benzylamino)-1,3-benzothiazol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-(3-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;3-(dimethylamino)-1-[4-[4-(1H-indazol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;1-[4-[4-[(3-methyl-2H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-piperidin-1-ylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(dimethylamino)propan-1-one;4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide;tert-butyl 4-[4-[[2-(benzylamino)-1,3-benzothiazol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-(3-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;3-(dimethylamino)-1-[4-[4-(1H-indazol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;1-[4-[4-[(3-methyl-2H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-piperidin-1-ylpropan-1-one
• PubChem CID: 158847559
• Molecular Formula: C178H194N50O11S3
• Molecular Weight: 3306.05 g/mol
• Exact Mass: 3303.53
• IUPAC Name: 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(dimethylamino)propan-1-one;4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide;tert-butyl 4-[4-[[2-(benzylamino)-1,3-benzothiazol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-(3-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;3-(dimethylamino)-1-[4-[4-(1H-indazol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;1-[4-[4-[(3-methyl-2H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-piperidin-1-ylpropan-1-one
• SMILES: CC(C)(C)OC(=O)N1CC=C(c2cc3c(Nc4ccc5nc(NCc6ccccc6)sc5c4)ncnc3[nH]2)CC1.CC(C)(C)OC(=O)N1CC=C(c2cc3c(Nc4cccc(OCc5ccccc5)c4)ncnc3[nH]2)CC1.CN(C)C(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.CN(C)CCC(=O)N1CC=C(c2cc3c(Nc4ccc5[nH]ncc5c4)ncnc3[nH]2)CC1.CN(C)CCC(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.Cc1[nH]nc2ccc(Nc3ncnc4[nH]c(C5=CCN(C(=O)CCN6CCCCC6)CC5)cc34)cc12.Cn1cnnc1-c1cccc(Nc2ncnc3[nH]c(C4=CCN(C(=O)OC(C)(C)C)CC4)cc23)c1
• InChI: InChI=1S/C30H31N7O2S.C29H31N5O3.C27H32N8O.C25H28N8O2.C23H26N8O.C23H25N7OS.C21H21N7OS/c1-30(2,3)39-29(38)37-13-11-20(12-14-37)24-16-22-26(32-18-33-27(22)35-24)34-21-9-10-23-25(15-21)40-28(36-23)31-17-19-7-5-4-6-8-19;1-29(2,3)37-28(35)34-14-12-21(13-15-34)25-17-24-26(30-19-31-27(24)33-25)32-22-10-7-11-23(16-22)36-18-20-8-5-4-6-9-20;1-18-21-15-20(5-6-23(21)33-32-18)30-26-22-16-24(31-27(22)29-17-28-26)19-7-13-35(14-8-19)25(36)9-12-34-10-3-2-4-11-34;1-25(2,3)35-24(34)33-10-8-16(9-11-33)20-13-19-21(26-14-27-22(19)30-20)29-18-7-5-6-17(12-18)23-31-28-15-32(23)4;1-30(2)8-7-21(32)31-9-5-15(6-10-31)20-12-18-22(24-14-25-23(18)28-20)27-17-3-4-19-16(11-17)13-26-29-19;1-29(2)8-7-21(31)30-9-5-15(6-10-30)19-12-17-22(24-13-25-23(17)28-19)27-16-3-4-18-20(11-16)32-14-26-18;1-27(2)21(29)28-7-5-13(6-8-28)17-10-15-19(22-11-23-20(15)26-17)25-14-3-4-16-18(9-14)30-12-24-16/h4-11,15-16,18H,12-14,17H2,1-3H3,(H,31,36)(H2,32,33,34,35);4-12,16-17,19H,13-15,18H2,1-3H3,(H2,30,31,32,33);5-7,15-17H,2-4,8-14H2,1H3,(H,32,33)(H2,28,29,30,31);5-8,12-15H,9-11H2,1-4H3,(H2,26,27,29,30);3-5,11-14H,6-10H2,1-2H3,(H,26,29)(H2,24,25,27,28);3-5,11-14H,6-10H2,1-2H3,(H2,24,25,27,28);3-5,9-12H,6-8H2,1-2H3,(H2,22,23,25,26)
• InChIKey: IZAJSTXKRBTNOL-UHFFFAOYSA-N
• XLogP: 33.26
• TPSA: 706.02 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 47
• Rotatable Bonds: 37
• Heavy Atoms: 242
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3306.05
LogP ≤ 5	33.26
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(dimethylamino)propan-1-one;4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide;tert-butyl 4-[4-[[2-(benzylamino)-1,3-benzothiazol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-(3-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;3-(dimethylamino)-1-[4-[4-(1H-indazol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;1-[4-[4-[(3-methyl-2H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-piperidin-1-ylpropan-1-one?

The IUPAC name of 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(dimethylamino)propan-1-one;4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide;tert-butyl 4-[4-[[2-(benzylamino)-1,3-benzothiazol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-(3-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;3-(dimethylamino)-1-[4-[4-(1H-indazol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;1-[4-[4-[(3-methyl-2H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-piperidin-1-ylpropan-1-one (CID 158847559) is 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(dimethylamino)propan-1-one;4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide;tert-butyl 4-[4-[[2-(benzylamino)-1,3-benzothiazol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-(3-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;3-(dimethylamino)-1-[4-[4-(1H-indazol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;1-[4-[4-[(3-methyl-2H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-piperidin-1-ylpropan-1-one.

What is the SMILES notation for 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(dimethylamino)propan-1-one;4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide;tert-butyl 4-[4-[[2-(benzylamino)-1,3-benzothiazol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-(3-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;3-(dimethylamino)-1-[4-[4-(1H-indazol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;1-[4-[4-[(3-methyl-2H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-piperidin-1-ylpropan-1-one?

The canonical SMILES for 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(dimethylamino)propan-1-one;4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide;tert-butyl 4-[4-[[2-(benzylamino)-1,3-benzothiazol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-(3-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;3-(dimethylamino)-1-[4-[4-(1H-indazol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;1-[4-[4-[(3-methyl-2H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-piperidin-1-ylpropan-1-one is CC(C)(C)OC(=O)N1CC=C(c2cc3c(Nc4ccc5nc(NCc6ccccc6)sc5c4)ncnc3[nH]2)CC1.CC(C)(C)OC(=O)N1CC=C(c2cc3c(Nc4cccc(OCc5ccccc5)c4)ncnc3[nH]2)CC1.CN(C)C(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.CN(C)CCC(=O)N1CC=C(c2cc3c(Nc4ccc5[nH]ncc5c4)ncnc3[nH]2)CC1.CN(C)CCC(=O)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.Cc1[nH]nc2ccc(Nc3ncnc4[nH]c(C5=CCN(C(=O)CCN6CCCCC6)CC5)cc34)cc12.Cn1cnnc1-c1cccc(Nc2ncnc3[nH]c(C4=CCN(C(=O)OC(C)(C)C)CC4)cc23)c1.

What is the InChIKey of 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(dimethylamino)propan-1-one;4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide;tert-butyl 4-[4-[[2-(benzylamino)-1,3-benzothiazol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-(3-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;3-(dimethylamino)-1-[4-[4-(1H-indazol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;1-[4-[4-[(3-methyl-2H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-piperidin-1-ylpropan-1-one?

The InChIKey is IZAJSTXKRBTNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O2S.C29H31N5O3.C27H32N8O.C25H28N8O2.C23H26N8O.C23H25N7OS.C21H21N7OS/c1-30(2,3)39-29(38)37-13-11-20(12-14-37)24-16-22-26(32-18-33-27(22)35-24)34-21-9-10-23-25(15-21)40-28(36-23)31-17-19-7-5-4-6-8-19;1-29(2,3)37-28(35)34-14-12-21(13-15-34)25-17-24-26(30-19-31-27(24)33-25)32-22-10-7-11-23(16-22)36-18-20-8-5-4-6-9-20;1-18-21-15-20(5-6-23(21)33-32-18)30-26-22-16-24(31-27(22)29-17-28-26)19-7-13-35(14-8-19)25(36)9-12-34-10-3-2-4-11-34;1-25(2,3)35-24(34)33-10-8-16(9-11-33)20-13-19-21(26-14-27-22(19)30-20)29-18-7-5-6-17(12-18)23-31-28-15-32(23)4;1-30(2)8-7-21(32)31-9-5-15(6-10-31)20-12-18-22(24-14-25-23(18)28-20)27-17-3-4-19-16(11-17)13-26-29-19;1-29(2)8-7-21(31)30-9-5-15(6-10-30)19-12-17-22(24-13-25-23(17)28-19)27-16-3-4-18-20(11-16)32-14-26-18;1-27(2)21(29)28-7-5-13(6-8-28)17-10-15-19(22-11-23-20(15)26-17)25-14-3-4-16-18(9-14)30-12-24-16/h4-11,15-16,18H,12-14,17H2,1-3H3,(H,31,36)(H2,32,33,34,35);4-12,16-17,19H,13-15,18H2,1-3H3,(H2,30,31,32,33);5-7,15-17H,2-4,8-14H2,1H3,(H,32,33)(H2,28,29,30,31);5-8,12-15H,9-11H2,1-4H3,(H2,26,27,29,30);3-5,11-14H,6-10H2,1-2H3,(H,26,29)(H2,24,25,27,28);3-5,11-14H,6-10H2,1-2H3,(H2,24,25,27,28);3-5,9-12H,6-8H2,1-2H3,(H2,22,23,25,26).

What are the key properties of 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(dimethylamino)propan-1-one;4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide;tert-butyl 4-[4-[[2-(benzylamino)-1,3-benzothiazol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-(3-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;3-(dimethylamino)-1-[4-[4-(1H-indazol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;1-[4-[4-[(3-methyl-2H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-piperidin-1-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-(dimethylamino)propan-1-one;4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide;tert-butyl 4-[4-[[2-(benzylamino)-1,3-benzothiazol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-(3-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;3-(dimethylamino)-1-[4-[4-(1H-indazol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;1-[4-[4-[(3-methyl-2H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-piperidin-1-ylpropan-1-one has a molecular weight of 3306.05 g/mol, XLogP of 33.26, 37 rotatable bonds, 17 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(dimethylamino)propan-1-one;4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide;tert-butyl 4-[4-[[2-(benzylamino)-1,3-benzothiazol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-[3-(4-methyl-1,2,4-triazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-[4-(3-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;3-(dimethylamino)-1-[4-[4-(1H-indazol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-one;1-[4-[4-[(3-methyl-2H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 158847559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).