tert-butyl 3-[6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid

C66H90N16O9 — CID 158308401

About tert-butyl 3-[6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid

tert-butyl 3-[6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid (PubChem CID 158308401) has the molecular formula C66H90N16O9 and a molecular weight of 1251.55 g/mol. Its IUPAC name is tert-butyl 3-[6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 3-[6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid
• PubChem CID: 158308401
• Molecular Formula: C66H90N16O9
• Molecular Weight: 1251.55 g/mol
• Exact Mass: 1250.71
• IUPAC Name: tert-butyl 3-[6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1C2CCC1CNC2.CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CCC(C4)N5C(=O)OC(C)(C)C)cn3)nc2n1C1CCCCCC1.CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)O)cn3)nc2n1C1CCCCCC1
• InChI: InChI=1S/C33H44N8O4.C22H26N6O3.C11H20N2O2/c1-33(2,3)45-32(44)40-24-13-14-25(40)20-39(19-24)29(42)21-12-15-27(34-17-21)36-31-35-18-22-16-26(30(43)38(4)5)41(28(22)37-31)23-10-8-6-7-9-11-23;1-27(2)20(29)17-11-15-13-24-22(25-18-10-9-14(12-23-18)21(30)31)26-19(15)28(17)16-7-5-3-4-6-8-16;1-11(2,3)15-10(14)13-8-4-5-9(13)7-12-6-8/h12,15-18,23-25H,6-11,13-14,19-20H2,1-5H3,(H,34,35,36,37);9-13,16H,3-8H2,1-2H3,(H,30,31)(H,23,24,25,26);8-9,12H,4-7H2,1-3H3
• InChIKey: GNJMYSFGVGFHDZ-UHFFFAOYSA-N
• XLogP: 10.61
• TPSA: 280.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1251.55
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid?

The IUPAC name of tert-butyl 3-[6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid (CID 158308401) is tert-butyl 3-[6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid.

What is the SMILES notation for tert-butyl 3-[6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid?

The canonical SMILES for tert-butyl 3-[6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1C2CCC1CNC2.CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CCC(C4)N5C(=O)OC(C)(C)C)cn3)nc2n1C1CCCCCC1.CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)O)cn3)nc2n1C1CCCCCC1.

What is the InChIKey of tert-butyl 3-[6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid?

The InChIKey is GNJMYSFGVGFHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N8O4.C22H26N6O3.C11H20N2O2/c1-33(2,3)45-32(44)40-24-13-14-25(40)20-39(19-24)29(42)21-12-15-27(34-17-21)36-31-35-18-22-16-26(30(43)38(4)5)41(28(22)37-31)23-10-8-6-7-9-11-23;1-27(2)20(29)17-11-15-13-24-22(25-18-10-9-14(12-23-18)21(30)31)26-19(15)28(17)16-7-5-3-4-6-8-16;1-11(2,3)15-10(14)13-8-4-5-9(13)7-12-6-8/h12,15-18,23-25H,6-11,13-14,19-20H2,1-5H3,(H,34,35,36,37);9-13,16H,3-8H2,1-2H3,(H,30,31)(H,23,24,25,26);8-9,12H,4-7H2,1-3H3.

What are the key properties of tert-butyl 3-[6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid?

tert-butyl 3-[6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid has a molecular weight of 1251.55 g/mol, XLogP of 10.61, 10 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;6-[[7-cycloheptyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 158308401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).