tert-butyl (4R)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (4R)-5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;methane

C61H81ClN16O8 — CID 157258948

About tert-butyl (4R)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (4R)-5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;methane

tert-butyl (4R)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (4R)-5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;methane (PubChem CID 157258948) has the molecular formula C61H81ClN16O8 and a molecular weight of 1201.88 g/mol. Its IUPAC name is tert-butyl (4R)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (4R)-5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;methane.

Molecular Properties

• Compound Name: tert-butyl (4R)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (4R)-5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;methane
• PubChem CID: 157258948
• Molecular Formula: C61H81ClN16O8
• Molecular Weight: 1201.88 g/mol
• Exact Mass: 1200.61
• IUPAC Name: tert-butyl (4R)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (4R)-5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;methane
• SMILES: C.CC(C)(C)OC(=O)N1C[C@H]2CC1CN2C(=O)c1ccc(N)nc1.CN(C)C(=O)c1cc2cnc(Cl)nc2n1C1CCCC1.CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5C[C@@H]4CN5C(=O)OC(C)(C)C)cn3)nc2n1C1CCCC1
• InChI: InChI=1S/C30H38N8O4.C16H22N4O3.C14H17ClN4O.CH4/c1-30(2,3)42-29(41)37-17-21-13-22(37)16-36(21)26(39)18-10-11-24(31-14-18)33-28-32-15-19-12-23(27(40)35(4)5)38(25(19)34-28)20-8-6-7-9-20;1-16(2,3)23-15(22)20-9-11-6-12(20)8-19(11)14(21)10-4-5-13(17)18-7-10;1-18(2)13(20)11-7-9-8-16-14(15)17-12(9)19(11)10-5-3-4-6-10;/h10-12,14-15,20-22H,6-9,13,16-17H2,1-5H3,(H,31,32,33,34);4-5,7,11-12H,6,8-9H2,1-3H3,(H2,17,18);7-8,10H,3-6H2,1-2H3;1H4/t21-,22?;11-,12?;;/m11../s1
• InChIKey: AXFPODHVAWDECA-FDJLDHMFSA-N
• XLogP: 9.26
• TPSA: 265.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1201.88
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (4R)-5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;methane?

The IUPAC name of tert-butyl (4R)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (4R)-5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;methane (CID 157258948) is tert-butyl (4R)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (4R)-5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;methane.

What is the SMILES notation for tert-butyl (4R)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (4R)-5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;methane?

The canonical SMILES for tert-butyl (4R)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (4R)-5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;methane is C.CC(C)(C)OC(=O)N1C[C@H]2CC1CN2C(=O)c1ccc(N)nc1.CN(C)C(=O)c1cc2cnc(Cl)nc2n1C1CCCC1.CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5C[C@@H]4CN5C(=O)OC(C)(C)C)cn3)nc2n1C1CCCC1.

What is the InChIKey of tert-butyl (4R)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (4R)-5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;methane?

The InChIKey is AXFPODHVAWDECA-FDJLDHMFSA-N. The full InChI is InChI=1S/C30H38N8O4.C16H22N4O3.C14H17ClN4O.CH4/c1-30(2,3)42-29(41)37-17-21-13-22(37)16-36(21)26(39)18-10-11-24(31-14-18)33-28-32-15-19-12-23(27(40)35(4)5)38(25(19)34-28)20-8-6-7-9-20;1-16(2,3)23-15(22)20-9-11-6-12(20)8-19(11)14(21)10-4-5-13(17)18-7-10;1-18(2)13(20)11-7-9-8-16-14(15)17-12(9)19(11)10-5-3-4-6-10;/h10-12,14-15,20-22H,6-9,13,16-17H2,1-5H3,(H,31,32,33,34);4-5,7,11-12H,6,8-9H2,1-3H3,(H2,17,18);7-8,10H,3-6H2,1-2H3;1H4/t21-,22?;11-,12?;;/m11../s1.

What are the key properties of tert-butyl (4R)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (4R)-5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;methane?

tert-butyl (4R)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (4R)-5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;methane has a molecular weight of 1201.88 g/mol, XLogP of 9.26, 8 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (4R)-5-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide;methane is sourced from PubChem (CID 157258948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).