tert-butyl 5-[6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid

C62H82N16O9 — CID 158913303

About tert-butyl 5-[6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid

tert-butyl 5-[6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid (PubChem CID 158913303) has the molecular formula C62H82N16O9 and a molecular weight of 1195.44 g/mol. Its IUPAC name is tert-butyl 5-[6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 5-[6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid
• PubChem CID: 158913303
• Molecular Formula: C62H82N16O9
• Molecular Weight: 1195.44 g/mol
• Exact Mass: 1194.65
• IUPAC Name: tert-butyl 5-[6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CC2CC1CN2.CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CC4CN5C(=O)OC(C)(C)C)cn3)nc2n1C1CCCCC1.CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)O)cn3)nc2n1C1CCCCC1
• InChI: InChI=1S/C31H40N8O4.C21H24N6O3.C10H18N2O2/c1-31(2,3)43-30(42)38-18-22-14-23(38)17-37(22)27(40)19-11-12-25(32-15-19)34-29-33-16-20-13-24(28(41)36(4)5)39(26(20)35-29)21-9-7-6-8-10-21;1-26(2)19(28)16-10-14-12-23-21(24-17-9-8-13(11-22-17)20(29)30)25-18(14)27(16)15-6-4-3-5-7-15;1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7/h11-13,15-16,21-23H,6-10,14,17-18H2,1-5H3,(H,32,33,34,35);8-12,15H,3-7H2,1-2H3,(H,29,30)(H,22,23,24,25);7-8,11H,4-6H2,1-3H3
• InChIKey: JGXOLKUNYCOGLE-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 280.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.44
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid?

The IUPAC name of tert-butyl 5-[6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid (CID 158913303) is tert-butyl 5-[6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid.

What is the SMILES notation for tert-butyl 5-[6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid?

The canonical SMILES for tert-butyl 5-[6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1CC2CC1CN2.CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CC4CN5C(=O)OC(C)(C)C)cn3)nc2n1C1CCCCC1.CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)O)cn3)nc2n1C1CCCCC1.

What is the InChIKey of tert-butyl 5-[6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid?

The InChIKey is JGXOLKUNYCOGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8O4.C21H24N6O3.C10H18N2O2/c1-31(2,3)43-30(42)38-18-22-14-23(38)17-37(22)27(40)19-11-12-25(32-15-19)34-29-33-16-20-13-24(28(41)36(4)5)39(26(20)35-29)21-9-7-6-8-10-21;1-26(2)19(28)16-10-14-12-23-21(24-17-9-8-13(11-22-17)20(29)30)25-18(14)27(16)15-6-4-3-5-7-15;1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7/h11-13,15-16,21-23H,6-10,14,17-18H2,1-5H3,(H,32,33,34,35);8-12,15H,3-7H2,1-2H3,(H,29,30)(H,22,23,24,25);7-8,11H,4-6H2,1-3H3.

What are the key properties of tert-butyl 5-[6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid?

tert-butyl 5-[6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid has a molecular weight of 1195.44 g/mol, XLogP of 9.05, 10 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl 2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 158913303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).