tert-butyl (5S)-3,3-dimethyl-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-[(1R)-3,3-dimethylcyclohexyl]-5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

C50H59N13O2S2 — CID 163644091

About tert-butyl (5S)-3,3-dimethyl-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-[(1R)-3,3-dimethylcyclohexyl]-5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

tert-butyl (5S)-3,3-dimethyl-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-[(1R)-3,3-dimethylcyclohexyl]-5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (PubChem CID 163644091) has the molecular formula C50H59N13O2S2 and a molecular weight of 938.24 g/mol. Its IUPAC name is tert-butyl (5S)-3,3-dimethyl-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-[(1R)-3,3-dimethylcyclohexyl]-5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: tert-butyl (5S)-3,3-dimethyl-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-[(1R)-3,3-dimethylcyclohexyl]-5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
• PubChem CID: 163644091
• Molecular Formula: C50H59N13O2S2
• Molecular Weight: 938.24 g/mol
• Exact Mass: 937.44
• IUPAC Name: tert-butyl (5S)-3,3-dimethyl-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-[(1R)-3,3-dimethylcyclohexyl]-5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
• SMILES: Cc1cnc(N[C@@H]2CCCC(C)(C)C2)nc1-c1c[nH]c2nc(-c3nccs3)ccc12.Cc1cnc(N[C@@H]2CN(C(=O)OC(C)(C)C)CC(C)(C)C2)nc1-c1c[nH]c2nc(-c3nccs3)ccc12
• InChI: InChI=1S/C27H33N7O2S.C23H26N6S/c1-16-12-30-24(31-17-11-27(5,6)15-34(14-17)25(35)36-26(2,3)4)33-21(16)19-13-29-22-18(19)7-8-20(32-22)23-28-9-10-37-23;1-14-12-26-22(27-15-5-4-8-23(2,3)11-15)29-19(14)17-13-25-20-16(17)6-7-18(28-20)21-24-9-10-30-21/h7-10,12-13,17H,11,14-15H2,1-6H3,(H,29,32)(H,30,31,33);6-7,9-10,12-13,15H,4-5,8,11H2,1-3H3,(H,25,28)(H,26,27,29)/t17-;15-/m01/s1
• InChIKey: IGTJQDLYUGQAOM-OATVNZPCSA-N
• XLogP: 11.73
• TPSA: 188.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.24
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-3,3-dimethyl-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-[(1R)-3,3-dimethylcyclohexyl]-5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?

The IUPAC name of tert-butyl (5S)-3,3-dimethyl-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-[(1R)-3,3-dimethylcyclohexyl]-5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (CID 163644091) is tert-butyl (5S)-3,3-dimethyl-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-[(1R)-3,3-dimethylcyclohexyl]-5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.

What is the SMILES notation for tert-butyl (5S)-3,3-dimethyl-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-[(1R)-3,3-dimethylcyclohexyl]-5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?

The canonical SMILES for tert-butyl (5S)-3,3-dimethyl-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-[(1R)-3,3-dimethylcyclohexyl]-5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is Cc1cnc(N[C@@H]2CCCC(C)(C)C2)nc1-c1c[nH]c2nc(-c3nccs3)ccc12.Cc1cnc(N[C@@H]2CN(C(=O)OC(C)(C)C)CC(C)(C)C2)nc1-c1c[nH]c2nc(-c3nccs3)ccc12.

What is the InChIKey of tert-butyl (5S)-3,3-dimethyl-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-[(1R)-3,3-dimethylcyclohexyl]-5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?

The InChIKey is IGTJQDLYUGQAOM-OATVNZPCSA-N. The full InChI is InChI=1S/C27H33N7O2S.C23H26N6S/c1-16-12-30-24(31-17-11-27(5,6)15-34(14-17)25(35)36-26(2,3)4)33-21(16)19-13-29-22-18(19)7-8-20(32-22)23-28-9-10-37-23;1-14-12-26-22(27-15-5-4-8-23(2,3)11-15)29-19(14)17-13-25-20-16(17)6-7-18(28-20)21-24-9-10-30-21/h7-10,12-13,17H,11,14-15H2,1-6H3,(H,29,32)(H,30,31,33);6-7,9-10,12-13,15H,4-5,8,11H2,1-3H3,(H,25,28)(H,26,27,29)/t17-;15-/m01/s1.

What are the key properties of tert-butyl (5S)-3,3-dimethyl-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-[(1R)-3,3-dimethylcyclohexyl]-5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?

tert-butyl (5S)-3,3-dimethyl-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-[(1R)-3,3-dimethylcyclohexyl]-5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine has a molecular weight of 938.24 g/mol, XLogP of 11.73, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5S)-3,3-dimethyl-5-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-[(1R)-3,3-dimethylcyclohexyl]-5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 163644091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).