2-tert-butyl-N-[[4-[6-[1-(dimethylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-N-[[4-[6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-N-[[2-methyl-4-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one

C117H126N24O9S5 — CID 157496426

About 2-tert-butyl-N-[[4-[6-[1-(dimethylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-N-[[4-[6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-N-[[2-methyl-4-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one

2-tert-butyl-N-[[4-[6-[1-(dimethylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-N-[[4-[6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-N-[[2-methyl-4-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one (PubChem CID 157496426) has the molecular formula C117H126N24O9S5 and a molecular weight of 2172.79 g/mol. Its IUPAC name is 2-tert-butyl-N-[[4-[6-[1-(dimethylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-N-[[4-[6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-N-[[2-methyl-4-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one.

Molecular Properties

• Compound Name: 2-tert-butyl-N-[[4-[6-[1-(dimethylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-N-[[4-[6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-N-[[2-methyl-4-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one
• PubChem CID: 157496426
• Molecular Formula: C117H126N24O9S5
• Molecular Weight: 2172.79 g/mol
• Exact Mass: 2170.87
• IUPAC Name: 2-tert-butyl-N-[[4-[6-[1-(dimethylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-N-[[4-[6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-N-[[2-methyl-4-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one
• SMILES: Cc1cc(-c2ncnc3[nH]c(-c4ccc(C(=O)N5CCOCC5)cc4)cc23)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.Cc1cc(-c2ncnc3[nH]c(-c4cnn(C)c4)cc23)ccc1CCC(=O)c1cnc(C(C)(C)C)s1.Cc1cc(-c2ncnc3[nH]c(C4=CCN(C(=O)N(C)C)CC4)cc23)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.Cc1cc(-c2ncnc3[nH]c(C4=CCS(=O)(=O)CC4)cc23)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
• InChI: InChI=1S/C33H34N6O3S.C30H35N7O2S.C27H28N6OS.C27H29N5O3S2/c1-20-15-23(9-10-24(20)17-34-30(40)27-18-35-32(43-27)33(2,3)4)28-25-16-26(38-29(25)37-19-36-28)21-5-7-22(8-6-21)31(41)39-11-13-42-14-12-39;1-18-13-20(7-8-21(18)15-31-27(38)24-16-32-28(40-24)30(2,3)4)25-22-14-23(35-26(22)34-17-33-25)19-9-11-37(12-10-19)29(39)36(5)6;1-16-10-18(7-6-17(16)8-9-22(34)23-13-28-26(35-23)27(2,3)4)24-20-11-21(19-12-31-33(5)14-19)32-25(20)30-15-29-24;1-16-11-18(5-6-19(16)13-28-25(33)22-14-29-26(36-22)27(2,3)4)23-20-12-21(32-24(20)31-15-30-23)17-7-9-37(34,35)10-8-17/h5-10,15-16,18-19H,11-14,17H2,1-4H3,(H,34,40)(H,36,37,38);7-9,13-14,16-17H,10-12,15H2,1-6H3,(H,31,38)(H,33,34,35);6-7,10-15H,8-9H2,1-5H3,(H,29,30,32);5-7,11-12,14-15H,8-10,13H2,1-4H3,(H,28,33)(H,30,31,32)
• InChIKey: BXWQZDPSLFZFSM-UHFFFAOYSA-N
• XLogP: 21.87
• TPSA: 427.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 22
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2172.79
LogP ≤ 5	21.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[[4-[6-[1-(dimethylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-N-[[4-[6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-N-[[2-methyl-4-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one?

The IUPAC name of 2-tert-butyl-N-[[4-[6-[1-(dimethylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-N-[[4-[6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-N-[[2-methyl-4-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one (CID 157496426) is 2-tert-butyl-N-[[4-[6-[1-(dimethylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-N-[[4-[6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-N-[[2-methyl-4-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one.

What is the SMILES notation for 2-tert-butyl-N-[[4-[6-[1-(dimethylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-N-[[4-[6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-N-[[2-methyl-4-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one?

The canonical SMILES for 2-tert-butyl-N-[[4-[6-[1-(dimethylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-N-[[4-[6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-N-[[2-methyl-4-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one is Cc1cc(-c2ncnc3[nH]c(-c4ccc(C(=O)N5CCOCC5)cc4)cc23)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.Cc1cc(-c2ncnc3[nH]c(-c4cnn(C)c4)cc23)ccc1CCC(=O)c1cnc(C(C)(C)C)s1.Cc1cc(-c2ncnc3[nH]c(C4=CCN(C(=O)N(C)C)CC4)cc23)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.Cc1cc(-c2ncnc3[nH]c(C4=CCS(=O)(=O)CC4)cc23)ccc1CNC(=O)c1cnc(C(C)(C)C)s1.

What is the InChIKey of 2-tert-butyl-N-[[4-[6-[1-(dimethylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-N-[[4-[6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-N-[[2-methyl-4-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one?

The InChIKey is BXWQZDPSLFZFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O3S.C30H35N7O2S.C27H28N6OS.C27H29N5O3S2/c1-20-15-23(9-10-24(20)17-34-30(40)27-18-35-32(43-27)33(2,3)4)28-25-16-26(38-29(25)37-19-36-28)21-5-7-22(8-6-21)31(41)39-11-13-42-14-12-39;1-18-13-20(7-8-21(18)15-31-27(38)24-16-32-28(40-24)30(2,3)4)25-22-14-23(35-26(22)34-17-33-25)19-9-11-37(12-10-19)29(39)36(5)6;1-16-10-18(7-6-17(16)8-9-22(34)23-13-28-26(35-23)27(2,3)4)24-20-11-21(19-12-31-33(5)14-19)32-25(20)30-15-29-24;1-16-11-18(5-6-19(16)13-28-25(33)22-14-29-26(36-22)27(2,3)4)23-20-12-21(32-24(20)31-15-30-23)17-7-9-37(34,35)10-8-17/h5-10,15-16,18-19H,11-14,17H2,1-4H3,(H,34,40)(H,36,37,38);7-9,13-14,16-17H,10-12,15H2,1-6H3,(H,31,38)(H,33,34,35);6-7,10-15H,8-9H2,1-5H3,(H,29,30,32);5-7,11-12,14-15H,8-10,13H2,1-4H3,(H,28,33)(H,30,31,32).

What are the key properties of 2-tert-butyl-N-[[4-[6-[1-(dimethylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-N-[[4-[6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-N-[[2-methyl-4-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one?

2-tert-butyl-N-[[4-[6-[1-(dimethylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-N-[[4-[6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-N-[[2-methyl-4-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one has a molecular weight of 2172.79 g/mol, XLogP of 21.87, 22 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-N-[[4-[6-[1-(dimethylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-N-[[4-[6-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-N-[[2-methyl-4-[6-[4-(morpholine-4-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-(1-methylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]propan-1-one is sourced from PubChem (CID 157496426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).