tert-butyl 5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;7-cyclopentyl-2-[[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

C53H68N16O4 — CID 158876046

About tert-butyl 5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;7-cyclopentyl-2-[[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

tert-butyl 5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;7-cyclopentyl-2-[[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 158876046) has the molecular formula C53H68N16O4 and a molecular weight of 993.23 g/mol. Its IUPAC name is tert-butyl 5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;7-cyclopentyl-2-[[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;7-cyclopentyl-2-[[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 158876046
• Molecular Formula: C53H68N16O4
• Molecular Weight: 993.23 g/mol
• Exact Mass: 992.56
• IUPAC Name: tert-butyl 5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;7-cyclopentyl-2-[[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
• SMILES: CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5CC4CN5)cn3)nc2n1C1CCCC1.CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5CC4CN5C(=O)OC(C)(C)C)cn3)nc2n1C1CCCC1
• InChI: InChI=1S/C29H38N8O3.C24H30N8O/c1-29(2,3)40-28(39)36-17-21-13-22(36)16-35(21)20-10-11-24(30-15-20)32-27-31-14-18-12-23(26(38)34(4)5)37(25(18)33-27)19-8-6-7-9-19;1-30(2)23(33)20-9-15-11-27-24(29-22(15)32(20)17-5-3-4-6-17)28-21-8-7-18(12-26-21)31-14-16-10-19(31)13-25-16/h10-12,14-15,19,21-22H,6-9,13,16-17H2,1-5H3,(H,30,31,32,33);7-9,11-12,16-17,19,25H,3-6,10,13-14H2,1-2H3,(H,26,27,28,29)
• InChIKey: JCLGRRRJQNBTMZ-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 199.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.23
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;7-cyclopentyl-2-[[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of tert-butyl 5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;7-cyclopentyl-2-[[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 158876046) is tert-butyl 5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;7-cyclopentyl-2-[[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for tert-butyl 5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;7-cyclopentyl-2-[[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for tert-butyl 5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;7-cyclopentyl-2-[[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5CC4CN5)cn3)nc2n1C1CCCC1.CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5CC4CN5C(=O)OC(C)(C)C)cn3)nc2n1C1CCCC1.

What is the InChIKey of tert-butyl 5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;7-cyclopentyl-2-[[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is JCLGRRRJQNBTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O3.C24H30N8O/c1-29(2,3)40-28(39)36-17-21-13-22(36)16-35(21)20-10-11-24(30-15-20)32-27-31-14-18-12-23(26(38)34(4)5)37(25(18)33-27)19-8-6-7-9-19;1-30(2)23(33)20-9-15-11-27-24(29-22(15)32(20)17-5-3-4-6-17)28-21-8-7-18(12-26-21)31-14-16-10-19(31)13-25-16/h10-12,14-15,19,21-22H,6-9,13,16-17H2,1-5H3,(H,30,31,32,33);7-9,11-12,16-17,19,25H,3-6,10,13-14H2,1-2H3,(H,26,27,28,29).

What are the key properties of tert-butyl 5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;7-cyclopentyl-2-[[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

tert-butyl 5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;7-cyclopentyl-2-[[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 993.23 g/mol, XLogP of 7.52, 10 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;7-cyclopentyl-2-[[5-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 158876046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).