tert-butyl N-[(1S,2R)-2-[[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate

C29H38N6O5 — CID 129284308

About tert-butyl N-[(1S,2R)-2-[[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate

tert-butyl N-[(1S,2R)-2-[[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate (PubChem CID 129284308) has the molecular formula C29H38N6O5 and a molecular weight of 550.66 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-[[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,2R)-2-[[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate
• PubChem CID: 129284308
• Molecular Formula: C29H38N6O5
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.29
• IUPAC Name: tert-butyl N-[(1S,2R)-2-[[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate
• SMILES: COc1cc2c(cc1NC(=O)c1cnn3ccc(N[C@@H]4CCCC[C@@H]4NC(=O)OC(C)(C)C)nc13)CC(C)(C)O2
• InChI: InChI=1S/C29H38N6O5/c1-28(2,3)40-27(37)33-20-10-8-7-9-19(20)31-24-11-12-35-25(34-24)18(16-30-35)26(36)32-21-13-17-15-29(4,5)39-22(17)14-23(21)38-6/h11-14,16,19-20H,7-10,15H2,1-6H3,(H,31,34)(H,32,36)(H,33,37)/t19-,20+/m1/s1
• InChIKey: DKRWDSSECQGUBE-UXHICEINSA-N
• XLogP: 4.95
• TPSA: 128.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-[[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[(1S,2R)-2-[[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate (CID 129284308) is tert-butyl N-[(1S,2R)-2-[[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,2R)-2-[[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,2R)-2-[[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate is COc1cc2c(cc1NC(=O)c1cnn3ccc(N[C@@H]4CCCC[C@@H]4NC(=O)OC(C)(C)C)nc13)CC(C)(C)O2.

What is the InChIKey of tert-butyl N-[(1S,2R)-2-[[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate?

The InChIKey is DKRWDSSECQGUBE-UXHICEINSA-N. The full InChI is InChI=1S/C29H38N6O5/c1-28(2,3)40-27(37)33-20-10-8-7-9-19(20)31-24-11-12-35-25(34-24)18(16-30-35)26(36)32-21-13-17-15-29(4,5)39-22(17)14-23(21)38-6/h11-14,16,19-20H,7-10,15H2,1-6H3,(H,31,34)(H,32,36)(H,33,37)/t19-,20+/m1/s1.

What are the key properties of tert-butyl N-[(1S,2R)-2-[[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate?

tert-butyl N-[(1S,2R)-2-[[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate has a molecular weight of 550.66 g/mol, XLogP of 4.95, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,2R)-2-[[3-[(6-methoxy-2,2-dimethyl-3H-1-benzofuran-5-yl)carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 129284308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).