tert-butyl 3-(6-amino-3-pyridinyl)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;tert-butyl 3-[6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;2-chloro-7-cyclohexyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

C64H85ClN16O8 — CID 159131132

About tert-butyl 3-(6-amino-3-pyridinyl)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;tert-butyl 3-[6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;2-chloro-7-cyclohexyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

tert-butyl 3-(6-amino-3-pyridinyl)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;tert-butyl 3-[6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;2-chloro-7-cyclohexyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 159131132) has the molecular formula C64H85ClN16O8 and a molecular weight of 1241.94 g/mol. Its IUPAC name is tert-butyl 3-(6-amino-3-pyridinyl)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;tert-butyl 3-[6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;2-chloro-7-cyclohexyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 3-(6-amino-3-pyridinyl)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;tert-butyl 3-[6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;2-chloro-7-cyclohexyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 159131132
• Molecular Formula: C64H85ClN16O8
• Molecular Weight: 1241.94 g/mol
• Exact Mass: 1240.64
• IUPAC Name: tert-butyl 3-(6-amino-3-pyridinyl)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;tert-butyl 3-[6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;2-chloro-7-cyclohexyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
• SMILES: CC(C)(C)OC(=O)N1C2CCC1CN(c1ccc(N)nc1)C(=O)C2.CN(C)C(=O)c1cc2cnc(Cl)nc2n1C1CCCCC1.CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5CCC(CC4=O)N5C(=O)OC(C)(C)C)cn3)nc2n1C1CCCCC1
• InChI: InChI=1S/C32H42N8O4.C17H24N4O3.C15H19ClN4O/c1-32(2,3)44-31(43)39-22-11-12-24(39)19-38(27(41)16-22)23-13-14-26(33-18-23)35-30-34-17-20-15-25(29(42)37(4)5)40(28(20)36-30)21-9-7-6-8-10-21;1-17(2,3)24-16(23)21-11-4-5-13(21)10-20(15(22)8-11)12-6-7-14(18)19-9-12;1-19(2)14(21)12-8-10-9-17-15(16)18-13(10)20(12)11-6-4-3-5-7-11/h13-15,17-18,21-22,24H,6-12,16,19H2,1-5H3,(H,33,34,35,36);6-7,9,11,13H,4-5,8,10H2,1-3H3,(H2,18,19);8-9,11H,3-7H2,1-2H3
• InChIKey: KGXHLNILWCMNFN-UHFFFAOYSA-N
• XLogP: 10.74
• TPSA: 265.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1241.94
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-amino-3-pyridinyl)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;tert-butyl 3-[6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;2-chloro-7-cyclohexyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of tert-butyl 3-(6-amino-3-pyridinyl)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;tert-butyl 3-[6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;2-chloro-7-cyclohexyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 159131132) is tert-butyl 3-(6-amino-3-pyridinyl)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;tert-butyl 3-[6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;2-chloro-7-cyclohexyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for tert-butyl 3-(6-amino-3-pyridinyl)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;tert-butyl 3-[6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;2-chloro-7-cyclohexyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for tert-butyl 3-(6-amino-3-pyridinyl)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;tert-butyl 3-[6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;2-chloro-7-cyclohexyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is CC(C)(C)OC(=O)N1C2CCC1CN(c1ccc(N)nc1)C(=O)C2.CN(C)C(=O)c1cc2cnc(Cl)nc2n1C1CCCCC1.CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC5CCC(CC4=O)N5C(=O)OC(C)(C)C)cn3)nc2n1C1CCCCC1.

What is the InChIKey of tert-butyl 3-(6-amino-3-pyridinyl)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;tert-butyl 3-[6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;2-chloro-7-cyclohexyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is KGXHLNILWCMNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N8O4.C17H24N4O3.C15H19ClN4O/c1-32(2,3)44-31(43)39-22-11-12-24(39)19-38(27(41)16-22)23-13-14-26(33-18-23)35-30-34-17-20-15-25(29(42)37(4)5)40(28(20)36-30)21-9-7-6-8-10-21;1-17(2,3)24-16(23)21-11-4-5-13(21)10-20(15(22)8-11)12-6-7-14(18)19-9-12;1-19(2)14(21)12-8-10-9-17-15(16)18-13(10)20(12)11-6-4-3-5-7-11/h13-15,17-18,21-22,24H,6-12,16,19H2,1-5H3,(H,33,34,35,36);6-7,9,11,13H,4-5,8,10H2,1-3H3,(H2,18,19);8-9,11H,3-7H2,1-2H3.

What are the key properties of tert-butyl 3-(6-amino-3-pyridinyl)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;tert-butyl 3-[6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;2-chloro-7-cyclohexyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

tert-butyl 3-(6-amino-3-pyridinyl)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;tert-butyl 3-[6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;2-chloro-7-cyclohexyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 1241.94 g/mol, XLogP of 10.74, 8 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(6-amino-3-pyridinyl)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;tert-butyl 3-[6-[[7-cyclohexyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-pyridinyl]-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate;2-chloro-7-cyclohexyl-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 159131132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).