tert-butyl (3R,5S)-3-(methylcarbamoyl)-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;cis-(1S,3R)-N-methyl-3-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide

C50H57N15O4S2 — CID 163886648

About tert-butyl (3R,5S)-3-(methylcarbamoyl)-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;cis-(1S,3R)-N-methyl-3-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide

tert-butyl (3R,5S)-3-(methylcarbamoyl)-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;cis-(1S,3R)-N-methyl-3-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 163886648) has the molecular formula C50H57N15O4S2 and a molecular weight of 996.24 g/mol. Its IUPAC name is tert-butyl (3R,5S)-3-(methylcarbamoyl)-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;cis-(1S,3R)-N-methyl-3-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: tert-butyl (3R,5S)-3-(methylcarbamoyl)-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;cis-(1S,3R)-N-methyl-3-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
• PubChem CID: 163886648
• Molecular Formula: C50H57N15O4S2
• Molecular Weight: 996.24 g/mol
• Exact Mass: 995.42
• IUPAC Name: tert-butyl (3R,5S)-3-(methylcarbamoyl)-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;cis-(1S,3R)-N-methyl-3-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
• SMILES: CNC(=O)[C@@H]1C[C@H](Nc2ncc(C)c(-c3c[nH]c4nc(-c5nccs5)ccc34)n2)CN(C(=O)OC(C)(C)C)C1.CNC(=O)[C@H]1CCC[C@@H](Nc2ncc(C)c(-c3c[nH]c4nc(-c5nccs5)ccc34)n2)C1
• InChI: InChI=1S/C27H32N8O3S.C23H25N7OS/c1-15-11-31-25(32-17-10-16(23(36)28-5)13-35(14-17)26(37)38-27(2,3)4)34-21(15)19-12-30-22-18(19)6-7-20(33-22)24-29-8-9-39-24;1-13-11-27-23(28-15-5-3-4-14(10-15)21(31)24-2)30-19(13)17-12-26-20-16(17)6-7-18(29-20)22-25-8-9-32-22/h6-9,11-12,16-17H,10,13-14H2,1-5H3,(H,28,36)(H,30,33)(H,31,32,34);6-9,11-12,14-15H,3-5,10H2,1-2H3,(H,24,31)(H,26,29)(H,27,28,30)/t16-,17+;14-,15+/m10/s1
• InChIKey: PXXGYVSDAURBAR-RZGAVNPMSA-N
• XLogP: 8.40
• TPSA: 246.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	996.24
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-3-(methylcarbamoyl)-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;cis-(1S,3R)-N-methyl-3-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

The IUPAC name of tert-butyl (3R,5S)-3-(methylcarbamoyl)-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;cis-(1S,3R)-N-methyl-3-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide (CID 163886648) is tert-butyl (3R,5S)-3-(methylcarbamoyl)-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;cis-(1S,3R)-N-methyl-3-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide.

What is the SMILES notation for tert-butyl (3R,5S)-3-(methylcarbamoyl)-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;cis-(1S,3R)-N-methyl-3-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

The canonical SMILES for tert-butyl (3R,5S)-3-(methylcarbamoyl)-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;cis-(1S,3R)-N-methyl-3-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is CNC(=O)[C@@H]1C[C@H](Nc2ncc(C)c(-c3c[nH]c4nc(-c5nccs5)ccc34)n2)CN(C(=O)OC(C)(C)C)C1.CNC(=O)[C@H]1CCC[C@@H](Nc2ncc(C)c(-c3c[nH]c4nc(-c5nccs5)ccc34)n2)C1.

What is the InChIKey of tert-butyl (3R,5S)-3-(methylcarbamoyl)-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;cis-(1S,3R)-N-methyl-3-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

The InChIKey is PXXGYVSDAURBAR-RZGAVNPMSA-N. The full InChI is InChI=1S/C27H32N8O3S.C23H25N7OS/c1-15-11-31-25(32-17-10-16(23(36)28-5)13-35(14-17)26(37)38-27(2,3)4)34-21(15)19-12-30-22-18(19)6-7-20(33-22)24-29-8-9-39-24;1-13-11-27-23(28-15-5-3-4-14(10-15)21(31)24-2)30-19(13)17-12-26-20-16(17)6-7-18(29-20)22-25-8-9-32-22/h6-9,11-12,16-17H,10,13-14H2,1-5H3,(H,28,36)(H,30,33)(H,31,32,34);6-9,11-12,14-15H,3-5,10H2,1-2H3,(H,24,31)(H,26,29)(H,27,28,30)/t16-,17+;14-,15+/m10/s1.

What are the key properties of tert-butyl (3R,5S)-3-(methylcarbamoyl)-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;cis-(1S,3R)-N-methyl-3-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide?

tert-butyl (3R,5S)-3-(methylcarbamoyl)-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;cis-(1S,3R)-N-methyl-3-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 996.24 g/mol, XLogP of 8.40, 10 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,5S)-3-(methylcarbamoyl)-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;cis-(1S,3R)-N-methyl-3-[[5-methyl-4-[6-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 163886648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).