tert-butyl (1S,4S)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-[6-[[7-cyclopentyl-6-(methylcarbamoyl)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-methylpyrrolo[2,3-d]pyrimidine-6-carboxamide

C58H73ClN16O8 — CID 158854004

About tert-butyl (1S,4S)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-[6-[[7-cyclopentyl-6-(methylcarbamoyl)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-methylpyrrolo[2,3-d]pyrimidine-6-carboxamide

tert-butyl (1S,4S)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-[6-[[7-cyclopentyl-6-(methylcarbamoyl)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-methylpyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 158854004) has the molecular formula C58H73ClN16O8 and a molecular weight of 1157.78 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-[6-[[7-cyclopentyl-6-(methylcarbamoyl)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-methylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: tert-butyl (1S,4S)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-[6-[[7-cyclopentyl-6-(methylcarbamoyl)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-methylpyrrolo[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 158854004
• Molecular Formula: C58H73ClN16O8
• Molecular Weight: 1157.78 g/mol
• Exact Mass: 1156.55
• IUPAC Name: tert-butyl (1S,4S)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-[6-[[7-cyclopentyl-6-(methylcarbamoyl)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-methylpyrrolo[2,3-d]pyrimidine-6-carboxamide
• SMILES: CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(N)nc1.CNC(=O)c1cc2cnc(Cl)nc2n1C1CCCC1.CNC(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5C[C@H]4CN5C(=O)OC(C)(C)C)cn3)nc2n1C1CCCC1
• InChI: InChI=1S/C29H36N8O4.C16H22N4O3.C13H15ClN4O/c1-29(2,3)41-28(40)36-16-20-12-21(36)15-35(20)26(39)17-9-10-23(31-13-17)33-27-32-14-18-11-22(25(38)30-4)37(24(18)34-27)19-7-5-6-8-19;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;1-15-12(19)10-6-8-7-16-13(14)17-11(8)18(10)9-4-2-3-5-9/h9-11,13-14,19-21H,5-8,12,15-16H2,1-4H3,(H,30,38)(H,31,32,33,34);4-5,7,11-12H,6,8-9H2,1-3H3,(H2,17,18);6-7,9H,2-5H2,1H3,(H,15,19)/t20-,21-;11-,12-;/m00./s1
• InChIKey: IZURNXYOPPIURT-ACLOAADOSA-N
• XLogP: 7.94
• TPSA: 283.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.78
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-[6-[[7-cyclopentyl-6-(methylcarbamoyl)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-methylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of tert-butyl (1S,4S)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-[6-[[7-cyclopentyl-6-(methylcarbamoyl)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-methylpyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 158854004) is tert-butyl (1S,4S)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-[6-[[7-cyclopentyl-6-(methylcarbamoyl)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-methylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for tert-butyl (1S,4S)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-[6-[[7-cyclopentyl-6-(methylcarbamoyl)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-methylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for tert-butyl (1S,4S)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-[6-[[7-cyclopentyl-6-(methylcarbamoyl)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-methylpyrrolo[2,3-d]pyrimidine-6-carboxamide is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(N)nc1.CNC(=O)c1cc2cnc(Cl)nc2n1C1CCCC1.CNC(=O)c1cc2cnc(Nc3ccc(C(=O)N4C[C@@H]5C[C@H]4CN5C(=O)OC(C)(C)C)cn3)nc2n1C1CCCC1.

What is the InChIKey of tert-butyl (1S,4S)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-[6-[[7-cyclopentyl-6-(methylcarbamoyl)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-methylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is IZURNXYOPPIURT-ACLOAADOSA-N. The full InChI is InChI=1S/C29H36N8O4.C16H22N4O3.C13H15ClN4O/c1-29(2,3)41-28(40)36-16-20-12-21(36)15-35(20)26(39)17-9-10-23(31-13-17)33-27-32-14-18-11-22(25(38)30-4)37(24(18)34-27)19-7-5-6-8-19;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;1-15-12(19)10-6-8-7-16-13(14)17-11(8)18(10)9-4-2-3-5-9/h9-11,13-14,19-21H,5-8,12,15-16H2,1-4H3,(H,30,38)(H,31,32,33,34);4-5,7,11-12H,6,8-9H2,1-3H3,(H2,17,18);6-7,9H,2-5H2,1H3,(H,15,19)/t20-,21-;11-,12-;/m00./s1.

What are the key properties of tert-butyl (1S,4S)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-[6-[[7-cyclopentyl-6-(methylcarbamoyl)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-methylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

tert-butyl (1S,4S)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-[6-[[7-cyclopentyl-6-(methylcarbamoyl)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-methylpyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 1157.78 g/mol, XLogP of 7.94, 8 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,4S)-5-(6-aminopyridine-3-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-[6-[[7-cyclopentyl-6-(methylcarbamoyl)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-methylpyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 158854004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).