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

C58H77ClN16O6 — CID 157388586

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

tert-butyl 5-(6-amino-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;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;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 157388586) has the molecular formula C58H77ClN16O6 and a molecular weight of 1129.81 g/mol. Its IUPAC name is tert-butyl 5-(6-amino-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;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;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 5-(6-amino-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;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;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 157388586
• Molecular Formula: C58H77ClN16O6
• Molecular Weight: 1129.81 g/mol
• Exact Mass: 1128.59
• IUPAC Name: tert-butyl 5-(6-amino-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;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;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
• SMILES: CC(C)(C)OC(=O)N1CC2CC1CN2c1ccc(N)nc1.CN(C)C(=O)c1cc2cnc(Cl)nc2n1C1CCCC1.CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5CC4CN5C(=O)OC(C)(C)C)cn3)nc2n1C1CCCC1
• InChI: InChI=1S/C29H38N8O3.C15H22N4O2.C14H17ClN4O/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;1-15(2,3)21-14(20)19-9-11-6-12(19)8-18(11)10-4-5-13(16)17-7-10;1-18(2)13(20)11-7-9-8-16-14(15)17-12(9)19(11)10-5-3-4-6-10/h10-12,14-15,19,21-22H,6-9,13,16-17H2,1-5H3,(H,30,31,32,33);4-5,7,11-12H,6,8-9H2,1-3H3,(H2,16,17);7-8,10H,3-6H2,1-2H3
• InChIKey: BLSOTHAPPXMTQP-UHFFFAOYSA-N
• XLogP: 9.35
• TPSA: 231.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.81
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of tert-butyl 5-(6-amino-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;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;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 157388586) is tert-butyl 5-(6-amino-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;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;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

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

The canonical SMILES for tert-butyl 5-(6-amino-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;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;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is CC(C)(C)OC(=O)N1CC2CC1CN2c1ccc(N)nc1.CN(C)C(=O)c1cc2cnc(Cl)nc2n1C1CCCC1.CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5CC4CN5C(=O)OC(C)(C)C)cn3)nc2n1C1CCCC1.

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

The InChIKey is BLSOTHAPPXMTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O3.C15H22N4O2.C14H17ClN4O/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;1-15(2,3)21-14(20)19-9-11-6-12(19)8-18(11)10-4-5-13(16)17-7-10;1-18(2)13(20)11-7-9-8-16-14(15)17-12(9)19(11)10-5-3-4-6-10/h10-12,14-15,19,21-22H,6-9,13,16-17H2,1-5H3,(H,30,31,32,33);4-5,7,11-12H,6,8-9H2,1-3H3,(H2,16,17);7-8,10H,3-6H2,1-2H3.

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

tert-butyl 5-(6-amino-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;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;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 1129.81 g/mol, XLogP of 9.35, 8 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-(6-amino-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;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;2-chloro-7-cyclopentyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 157388586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).