tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[[7-(1-tert-butylpiperidin-4-yl)-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;7-(1-tert-butylpiperidin-4-yl)-2-chloro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

C70H99ClN18O8 — CID 157432578

About tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[[7-(1-tert-butylpiperidin-4-yl)-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;7-(1-tert-butylpiperidin-4-yl)-2-chloro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide

tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[[7-(1-tert-butylpiperidin-4-yl)-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;7-(1-tert-butylpiperidin-4-yl)-2-chloro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 157432578) has the molecular formula C70H99ClN18O8 and a molecular weight of 1356.13 g/mol. Its IUPAC name is tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[[7-(1-tert-butylpiperidin-4-yl)-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;7-(1-tert-butylpiperidin-4-yl)-2-chloro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[[7-(1-tert-butylpiperidin-4-yl)-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;7-(1-tert-butylpiperidin-4-yl)-2-chloro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 157432578
• Molecular Formula: C70H99ClN18O8
• Molecular Weight: 1356.13 g/mol
• Exact Mass: 1354.76
• IUPAC Name: tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[[7-(1-tert-butylpiperidin-4-yl)-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;7-(1-tert-butylpiperidin-4-yl)-2-chloro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
• SMILES: CC(C)(C)OC(=O)N1C2CCC1CN(C(=O)c1ccc(N)nc1)C2.CN(C)C(=O)c1cc2cnc(Cl)nc2n1C1CCN(C(C)(C)C)CC1.CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CCC(C4)N5C(=O)OC(C)(C)C)cn3)nc2n1C1CCN(C(C)(C)C)CC1
• InChI: InChI=1S/C35H49N9O4.C18H26ClN5O.C17H24N4O3/c1-34(2,3)42-15-13-24(14-16-42)44-27(31(46)40(7)8)17-23-19-37-32(39-29(23)44)38-28-12-9-22(18-36-28)30(45)41-20-25-10-11-26(21-41)43(25)33(47)48-35(4,5)6;1-18(2,3)23-8-6-13(7-9-23)24-14(16(25)22(4)5)10-12-11-20-17(19)21-15(12)24;1-17(2,3)24-16(23)21-12-5-6-13(21)10-20(9-12)15(22)11-4-7-14(18)19-8-11/h9,12,17-19,24-26H,10-11,13-16,20-21H2,1-8H3,(H,36,37,38,39);10-11,13H,6-9H2,1-5H3;4,7-8,12-13H,5-6,9-10H2,1-3H3,(H2,18,19)
• InChIKey: BQSHGHQCQKICME-UHFFFAOYSA-N
• XLogP: 10.04
• TPSA: 272.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1356.13
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[[7-(1-tert-butylpiperidin-4-yl)-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;7-(1-tert-butylpiperidin-4-yl)-2-chloro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[[7-(1-tert-butylpiperidin-4-yl)-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;7-(1-tert-butylpiperidin-4-yl)-2-chloro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 157432578) is tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[[7-(1-tert-butylpiperidin-4-yl)-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;7-(1-tert-butylpiperidin-4-yl)-2-chloro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[[7-(1-tert-butylpiperidin-4-yl)-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;7-(1-tert-butylpiperidin-4-yl)-2-chloro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[[7-(1-tert-butylpiperidin-4-yl)-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;7-(1-tert-butylpiperidin-4-yl)-2-chloro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is CC(C)(C)OC(=O)N1C2CCC1CN(C(=O)c1ccc(N)nc1)C2.CN(C)C(=O)c1cc2cnc(Cl)nc2n1C1CCN(C(C)(C)C)CC1.CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC5CCC(C4)N5C(=O)OC(C)(C)C)cn3)nc2n1C1CCN(C(C)(C)C)CC1.

What is the InChIKey of tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[[7-(1-tert-butylpiperidin-4-yl)-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;7-(1-tert-butylpiperidin-4-yl)-2-chloro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is BQSHGHQCQKICME-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N9O4.C18H26ClN5O.C17H24N4O3/c1-34(2,3)42-15-13-24(14-16-42)44-27(31(46)40(7)8)17-23-19-37-32(39-29(23)44)38-28-12-9-22(18-36-28)30(45)41-20-25-10-11-26(21-41)43(25)33(47)48-35(4,5)6;1-18(2,3)23-8-6-13(7-9-23)24-14(16(25)22(4)5)10-12-11-20-17(19)21-15(12)24;1-17(2,3)24-16(23)21-12-5-6-13(21)10-20(9-12)15(22)11-4-7-14(18)19-8-11/h9,12,17-19,24-26H,10-11,13-16,20-21H2,1-8H3,(H,36,37,38,39);10-11,13H,6-9H2,1-5H3;4,7-8,12-13H,5-6,9-10H2,1-3H3,(H2,18,19).

What are the key properties of tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[[7-(1-tert-butylpiperidin-4-yl)-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;7-(1-tert-butylpiperidin-4-yl)-2-chloro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide?

tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[[7-(1-tert-butylpiperidin-4-yl)-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;7-(1-tert-butylpiperidin-4-yl)-2-chloro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 1356.13 g/mol, XLogP of 10.04, 8 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(6-aminopyridine-3-carbonyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[6-[[7-(1-tert-butylpiperidin-4-yl)-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridine-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;7-(1-tert-butylpiperidin-4-yl)-2-chloro-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 157432578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).