tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[[7-tert-butyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;7-tert-butyl-2-chloro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

C60H81ClN16O8 — CID 158896773

About tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[[7-tert-butyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;7-tert-butyl-2-chloro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[[7-tert-butyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;7-tert-butyl-2-chloro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 158896773) has the molecular formula C60H81ClN16O8 and a molecular weight of 1189.86 g/mol. Its IUPAC name is tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[[7-tert-butyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;7-tert-butyl-2-chloro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[[7-tert-butyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;7-tert-butyl-2-chloro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 158896773
• Molecular Formula: C60H81ClN16O8
• Molecular Weight: 1189.86 g/mol
• Exact Mass: 1188.61
• IUPAC Name: tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[[7-tert-butyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;7-tert-butyl-2-chloro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
• SMILES: CC(C)(C)OC(=O)N1C2CCC1CN(C(=O)c1ccc(N)nc1)C2.CN(C)C(=O)c1cc2cnc(Cl)nc2n1C(C)(C)C.CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CCC(C4)N5C(=O)OC(C)(C)C)cn3)nc2n1C(C)(C)C
• InChI: InChI=1S/C30H40N8O4.C17H24N4O3.C13H17ClN4O/c1-29(2,3)38-22(26(40)35(7)8)13-19-15-32-27(34-24(19)38)33-23-12-9-18(14-31-23)25(39)36-16-20-10-11-21(17-36)37(20)28(41)42-30(4,5)6;1-17(2,3)24-16(23)21-12-5-6-13(21)10-20(9-12)15(22)11-4-7-14(18)19-8-11;1-13(2,3)18-9(11(19)17(4)5)6-8-7-15-12(14)16-10(8)18/h9,12-15,20-21H,10-11,16-17H2,1-8H3,(H,31,32,33,34);4,7-8,12-13H,5-6,9-10H2,1-3H3,(H2,18,19);6-7H,1-5H3
• InChIKey: JEXVJRWQQBJACB-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 265.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 6
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1189.86
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[[7-tert-butyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;7-tert-butyl-2-chloro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[[7-tert-butyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;7-tert-butyl-2-chloro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 158896773) is tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[[7-tert-butyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;7-tert-butyl-2-chloro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[[7-tert-butyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;7-tert-butyl-2-chloro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[[7-tert-butyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;7-tert-butyl-2-chloro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is CC(C)(C)OC(=O)N1C2CCC1CN(C(=O)c1ccc(N)nc1)C2.CN(C)C(=O)c1cc2cnc(Cl)nc2n1C(C)(C)C.CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CCC(C4)N5C(=O)OC(C)(C)C)cn3)nc2n1C(C)(C)C.

What is the InChIKey of tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[[7-tert-butyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;7-tert-butyl-2-chloro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is JEXVJRWQQBJACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N8O4.C17H24N4O3.C13H17ClN4O/c1-29(2,3)38-22(26(40)35(7)8)13-19-15-32-27(34-24(19)38)33-23-12-9-18(14-31-23)25(39)36-16-20-10-11-21(17-36)37(20)28(41)42-30(4,5)6;1-17(2,3)24-16(23)21-12-5-6-13(21)10-20(9-12)15(22)11-4-7-14(18)19-8-11;1-13(2,3)18-9(11(19)17(4)5)6-8-7-15-12(14)16-10(8)18/h9,12-15,20-21H,10-11,16-17H2,1-8H3,(H,31,32,33,34);4,7-8,12-13H,5-6,9-10H2,1-3H3,(H2,18,19);6-7H,1-5H3.

What are the key properties of tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[[7-tert-butyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;7-tert-butyl-2-chloro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[[7-tert-butyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;7-tert-butyl-2-chloro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 1189.86 g/mol, XLogP of 8.68, 6 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[[7-tert-butyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;7-tert-butyl-2-chloro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 158896773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).