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-methylpiperazin-1-yl)propan-1-one;4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide;tert-butyl 4-[4-[[6-oxo-5-(1,3-thiazol-5-yl)-1H-pyridin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-[4-[4-[(3-chloro-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;3-imidazol-1-yl-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]propan-1-one;1-[4-[4-(1H-indol-5-ylamino)-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-methylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-piperidin-1-ylpropan-1-one

C182H196ClFN54O9S3 — CID 158111497

IUPAC1-[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-methylpiperazin-1-yl)propan-1-one;4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide;tert-butyl 4-[4-[[6-oxo-5-(1,3-thiazol-5-yl)-1H-pyridin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-[4-[4-[(3-chloro-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;3-imidazol-1-yl-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]propan-1-one;1-[4-[4-(1H-indol-5-ylamino)-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-methylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-piperidin-1-ylpropan-1-one
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc3c(Nc4c[nH]c(=O)c(-c5cncs5)c4)ncnc3[nH]2)CC1.CN1CCN(CC(C)(C)C(=O)N2CC=C(c3cc4c(Nc5ccc6ncsc6c5)ncnc4[nH]3)CC2)CC1.Cc1[nH]nc2ccc(Nc3ncnc4[nH]c(C5=CCN(C(=O)CCn6ccnc6)CC5)cc34)cc12.Cn1ncc2cc(Nc3ncnc4[nH]c(C5=CCN(C(=O)CCN6CCCCC6)CC5)cc34)ccc21.O=C(CCN1CCCCC1)N1CC=C(c2cc3c(Nc4ccc5[nH]ccc5c4)ncnc3[nH]2)CC1.O=C(CCN1CCCCC1)N1CC=C(c2cc3c(Nc4ccc5n[nH]c(Cl)c5c4)ncnc3[nH]2)CC1.O=C(Nc1ccccc1F)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1
InChIInChI=1S/C28H34N8OS.C27H32N8O.C27H31N7O.C26H29ClN8O.C25H20FN7OS.C25H25N9O.C24H25N7O3S/c1-28(2,16-35-12-10-34(3)11-13-35)27(37)36-8-6-19(7-9-36)23-15-21-25(29-17-30-26(21)33-23)32-20-4-5-22-24(14-20)38-18-31-22;1-33-24-6-5-21(15-20(24)17-30-33)31-26-22-16-23(32-27(22)29-18-28-26)19-7-13-35(14-8-19)25(36)9-12-34-10-3-2-4-11-34;35-25(9-13-33-11-2-1-3-12-33)34-14-7-19(8-15-34)24-17-22-26(29-18-30-27(22)32-24)31-21-4-5-23-20(16-21)6-10-28-23;27-24-19-14-18(4-5-21(19)32-33-24)30-25-20-15-22(31-26(20)29-16-28-25)17-6-12-35(13-7-17)23(36)8-11-34-9-2-1-3-10-34;26-18-3-1-2-4-19(18)32-25(34)33-9-7-15(8-10-33)21-12-17-23(27-13-28-24(17)31-21)30-16-5-6-20-22(11-16)35-14-29-20;1-16-19-12-18(2-3-21(19)32-31-16)29-24-20-13-22(30-25(20)28-14-27-24)17-4-9-34(10-5-17)23(35)6-8-33-11-7-26-15-33;1-24(2,3)34-23(33)31-6-4-14(5-7-31)18-9-17-20(27-12-28-21(17)30-18)29-15-8-16(22(32)26-10-15)19-11-25-13-35-19/h4-6,14-15,17-18H,7-13,16H2,1-3H3,(H2,29,30,32,33);5-7,15-18H,2-4,8-14H2,1H3,(H2,28,29,31,32);4-7,10,16-18,28H,1-3,8-9,11-15H2,(H2,29,30,31,32);4-6,14-16H,1-3,7-13H2,(H,32,33)(H2,28,29,30,31);1-7,11-14H,8-10H2,(H,32,34)(H2,27,28,30,31);2-4,7,11-15H,5-6,8-10H2,1H3,(H,31,32)(H2,27,28,29,30);4,8-13H,5-7H2,1-3H3,(H,26,32)(H2,27,28,29,30)
InChIKeyFQMLHLOHAGXYRP-UHFFFAOYSA-N
MW3434.59 g/mol
LogP31.78
Rot. Bonds38

About 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-methylpiperazin-1-yl)propan-1-one;4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide;tert-butyl 4-[4-[[6-oxo-5-(1,3-thiazol-5-yl)-1H-pyridin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-[4-[4-[(3-chloro-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;3-imidazol-1-yl-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]propan-1-one;1-[4-[4-(1H-indol-5-ylamino)-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-methylindazol-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]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)propan-1-one;4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide;tert-butyl 4-[4-[[6-oxo-5-(1,3-thiazol-5-yl)-1H-pyridin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-[4-[4-[(3-chloro-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;3-imidazol-1-yl-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]propan-1-one;1-[4-[4-(1H-indol-5-ylamino)-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-methylindazol-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 158111497) has the molecular formula C182H196ClFN54O9S3 and a molecular weight of 3434.59 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]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)propan-1-one;4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide;tert-butyl 4-[4-[[6-oxo-5-(1,3-thiazol-5-yl)-1H-pyridin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-[4-[4-[(3-chloro-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;3-imidazol-1-yl-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]propan-1-one;1-[4-[4-(1H-indol-5-ylamino)-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-methylindazol-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 Name1-[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-methylpiperazin-1-yl)propan-1-one;4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide;tert-butyl 4-[4-[[6-oxo-5-(1,3-thiazol-5-yl)-1H-pyridin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-[4-[4-[(3-chloro-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;3-imidazol-1-yl-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]propan-1-one;1-[4-[4-(1H-indol-5-ylamino)-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-methylindazol-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 CID158111497
Molecular FormulaC182H196ClFN54O9S3
Molecular Weight3434.59 g/mol
Exact Mass3431.54
IUPAC Name1-[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-methylpiperazin-1-yl)propan-1-one;4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide;tert-butyl 4-[4-[[6-oxo-5-(1,3-thiazol-5-yl)-1H-pyridin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-[4-[4-[(3-chloro-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;3-imidazol-1-yl-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]propan-1-one;1-[4-[4-(1H-indol-5-ylamino)-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-methylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-piperidin-1-ylpropan-1-one
SMILESCC(C)(C)OC(=O)N1CC=C(c2cc3c(Nc4c[nH]c(=O)c(-c5cncs5)c4)ncnc3[nH]2)CC1.CN1CCN(CC(C)(C)C(=O)N2CC=C(c3cc4c(Nc5ccc6ncsc6c5)ncnc4[nH]3)CC2)CC1.Cc1[nH]nc2ccc(Nc3ncnc4[nH]c(C5=CCN(C(=O)CCn6ccnc6)CC5)cc34)cc12.Cn1ncc2cc(Nc3ncnc4[nH]c(C5=CCN(C(=O)CCN6CCCCC6)CC5)cc34)ccc21.O=C(CCN1CCCCC1)N1CC=C(c2cc3c(Nc4ccc5[nH]ccc5c4)ncnc3[nH]2)CC1.O=C(CCN1CCCCC1)N1CC=C(c2cc3c(Nc4ccc5n[nH]c(Cl)c5c4)ncnc3[nH]2)CC1.O=C(Nc1ccccc1F)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1
InChIInChI=1S/C28H34N8OS.C27H32N8O.C27H31N7O.C26H29ClN8O.C25H20FN7OS.C25H25N9O.C24H25N7O3S/c1-28(2,16-35-12-10-34(3)11-13-35)27(37)36-8-6-19(7-9-36)23-15-21-25(29-17-30-26(21)33-23)32-20-4-5-22-24(14-20)38-18-31-22;1-33-24-6-5-21(15-20(24)17-30-33)31-26-22-16-23(32-27(22)29-18-28-26)19-7-13-35(14-8-19)25(36)9-12-34-10-3-2-4-11-34;35-25(9-13-33-11-2-1-3-12-33)34-14-7-19(8-15-34)24-17-22-26(29-18-30-27(22)32-24)31-21-4-5-23-20(16-21)6-10-28-23;27-24-19-14-18(4-5-21(19)32-33-24)30-25-20-15-22(31-26(20)29-16-28-25)17-6-12-35(13-7-17)23(36)8-11-34-9-2-1-3-10-34;26-18-3-1-2-4-19(18)32-25(34)33-9-7-15(8-10-33)21-12-17-23(27-13-28-24(17)31-21)30-16-5-6-20-22(11-16)35-14-29-20;1-16-19-12-18(2-3-21(19)32-31-16)29-24-20-13-22(30-25(20)28-14-27-24)17-4-9-34(10-5-17)23(35)6-8-33-11-7-26-15-33;1-24(2,3)34-23(33)31-6-4-14(5-7-31)18-9-17-20(27-12-28-21(17)30-18)29-15-8-16(22(32)26-10-15)19-11-25-13-35-19/h4-6,14-15,17-18H,7-13,16H2,1-3H3,(H2,29,30,32,33);5-7,15-18H,2-4,8-14H2,1H3,(H2,28,29,31,32);4-7,10,16-18,28H,1-3,8-9,11-15H2,(H2,29,30,31,32);4-6,14-16H,1-3,7-13H2,(H,32,33)(H2,28,29,30,31);1-7,11-14H,8-10H2,(H,32,34)(H2,27,28,30,31);2-4,7,11-15H,5-6,8-10H2,1H3,(H,31,32)(H2,27,28,29,30);4,8-13H,5-7H2,1-3H3,(H,26,32)(H2,27,28,29,30)
InChIKeyFQMLHLOHAGXYRP-UHFFFAOYSA-N
XLogP31.78
TPSA735.15 Ų
H-Bond Donors19
H-Bond Acceptors47
Rotatable Bonds38
Heavy Atoms250
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003434.59
LogP ≤ 531.78
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1047

Analyze 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-methylpiperazin-1-yl)propan-1-one;4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide;tert-butyl 4-[4-[[6-oxo-5-(1,3-thiazol-5-yl)-1H-pyridin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-[4-[4-[(3-chloro-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;3-imidazol-1-yl-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]propan-1-one;1-[4-[4-(1H-indol-5-ylamino)-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-methylindazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-piperidin-1-ylpropan-1-one with MolForge

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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]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)propan-1-one;4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide;tert-butyl 4-[4-[[6-oxo-5-(1,3-thiazol-5-yl)-1H-pyridin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-[4-[4-[(3-chloro-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;3-imidazol-1-yl-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]propan-1-one;1-[4-[4-(1H-indol-5-ylamino)-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-methylindazol-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]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)propan-1-one;4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide;tert-butyl 4-[4-[[6-oxo-5-(1,3-thiazol-5-yl)-1H-pyridin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-[4-[4-[(3-chloro-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;3-imidazol-1-yl-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]propan-1-one;1-[4-[4-(1H-indol-5-ylamino)-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-methylindazol-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 158111497) is 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-methylpiperazin-1-yl)propan-1-one;4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide;tert-butyl 4-[4-[[6-oxo-5-(1,3-thiazol-5-yl)-1H-pyridin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-[4-[4-[(3-chloro-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;3-imidazol-1-yl-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]propan-1-one;1-[4-[4-(1H-indol-5-ylamino)-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-methylindazol-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]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)propan-1-one;4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide;tert-butyl 4-[4-[[6-oxo-5-(1,3-thiazol-5-yl)-1H-pyridin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-[4-[4-[(3-chloro-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;3-imidazol-1-yl-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]propan-1-one;1-[4-[4-(1H-indol-5-ylamino)-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-methylindazol-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]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)propan-1-one;4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide;tert-butyl 4-[4-[[6-oxo-5-(1,3-thiazol-5-yl)-1H-pyridin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-[4-[4-[(3-chloro-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;3-imidazol-1-yl-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]propan-1-one;1-[4-[4-(1H-indol-5-ylamino)-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-methylindazol-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(Nc4c[nH]c(=O)c(-c5cncs5)c4)ncnc3[nH]2)CC1.CN1CCN(CC(C)(C)C(=O)N2CC=C(c3cc4c(Nc5ccc6ncsc6c5)ncnc4[nH]3)CC2)CC1.Cc1[nH]nc2ccc(Nc3ncnc4[nH]c(C5=CCN(C(=O)CCn6ccnc6)CC5)cc34)cc12.Cn1ncc2cc(Nc3ncnc4[nH]c(C5=CCN(C(=O)CCN6CCCCC6)CC5)cc34)ccc21.O=C(CCN1CCCCC1)N1CC=C(c2cc3c(Nc4ccc5[nH]ccc5c4)ncnc3[nH]2)CC1.O=C(CCN1CCCCC1)N1CC=C(c2cc3c(Nc4ccc5n[nH]c(Cl)c5c4)ncnc3[nH]2)CC1.O=C(Nc1ccccc1F)N1CC=C(c2cc3c(Nc4ccc5ncsc5c4)ncnc3[nH]2)CC1.
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]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)propan-1-one;4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide;tert-butyl 4-[4-[[6-oxo-5-(1,3-thiazol-5-yl)-1H-pyridin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-[4-[4-[(3-chloro-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;3-imidazol-1-yl-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]propan-1-one;1-[4-[4-(1H-indol-5-ylamino)-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-methylindazol-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 FQMLHLOHAGXYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8OS.C27H32N8O.C27H31N7O.C26H29ClN8O.C25H20FN7OS.C25H25N9O.C24H25N7O3S/c1-28(2,16-35-12-10-34(3)11-13-35)27(37)36-8-6-19(7-9-36)23-15-21-25(29-17-30-26(21)33-23)32-20-4-5-22-24(14-20)38-18-31-22;1-33-24-6-5-21(15-20(24)17-30-33)31-26-22-16-23(32-27(22)29-18-28-26)19-7-13-35(14-8-19)25(36)9-12-34-10-3-2-4-11-34;35-25(9-13-33-11-2-1-3-12-33)34-14-7-19(8-15-34)24-17-22-26(29-18-30-27(22)32-24)31-21-4-5-23-20(16-21)6-10-28-23;27-24-19-14-18(4-5-21(19)32-33-24)30-25-20-15-22(31-26(20)29-16-28-25)17-6-12-35(13-7-17)23(36)8-11-34-9-2-1-3-10-34;26-18-3-1-2-4-19(18)32-25(34)33-9-7-15(8-10-33)21-12-17-23(27-13-28-24(17)31-21)30-16-5-6-20-22(11-16)35-14-29-20;1-16-19-12-18(2-3-21(19)32-31-16)29-24-20-13-22(30-25(20)28-14-27-24)17-4-9-34(10-5-17)23(35)6-8-33-11-7-26-15-33;1-24(2,3)34-23(33)31-6-4-14(5-7-31)18-9-17-20(27-12-28-21(17)30-18)29-15-8-16(22(32)26-10-15)19-11-25-13-35-19/h4-6,14-15,17-18H,7-13,16H2,1-3H3,(H2,29,30,32,33);5-7,15-18H,2-4,8-14H2,1H3,(H2,28,29,31,32);4-7,10,16-18,28H,1-3,8-9,11-15H2,(H2,29,30,31,32);4-6,14-16H,1-3,7-13H2,(H,32,33)(H2,28,29,30,31);1-7,11-14H,8-10H2,(H,32,34)(H2,27,28,30,31);2-4,7,11-15H,5-6,8-10H2,1H3,(H,31,32)(H2,27,28,29,30);4,8-13H,5-7H2,1-3H3,(H,26,32)(H2,27,28,29,30).
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]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)propan-1-one;4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide;tert-butyl 4-[4-[[6-oxo-5-(1,3-thiazol-5-yl)-1H-pyridin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-[4-[4-[(3-chloro-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;3-imidazol-1-yl-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]propan-1-one;1-[4-[4-(1H-indol-5-ylamino)-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-methylindazol-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]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)propan-1-one;4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide;tert-butyl 4-[4-[[6-oxo-5-(1,3-thiazol-5-yl)-1H-pyridin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-[4-[4-[(3-chloro-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;3-imidazol-1-yl-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]propan-1-one;1-[4-[4-(1H-indol-5-ylamino)-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-methylindazol-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 3434.59 g/mol, XLogP of 31.78, 38 rotatable bonds, 19 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]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)propan-1-one;4-[4-(1,3-benzothiazol-6-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxamide;tert-butyl 4-[4-[[6-oxo-5-(1,3-thiazol-5-yl)-1H-pyridin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;1-[4-[4-[(3-chloro-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;3-imidazol-1-yl-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]propan-1-one;1-[4-[4-(1H-indol-5-ylamino)-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-methylindazol-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 158111497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).