tert-butyl N-[2-[2-[2-[4-[[1-methyl-7-[(4-morpholin-4-ylcyclohexyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]ethoxy]ethoxy]ethyl]carbamate

C30H48N10O5 — CID 138694630

About tert-butyl N-[2-[2-[2-[4-[[1-methyl-7-[(4-morpholin-4-ylcyclohexyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[4-[[1-methyl-7-[(4-morpholin-4-ylcyclohexyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 138694630) has the molecular formula C30H48N10O5 and a molecular weight of 628.78 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[4-[[1-methyl-7-[(4-morpholin-4-ylcyclohexyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[4-[[1-methyl-7-[(4-morpholin-4-ylcyclohexyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 138694630
• Molecular Formula: C30H48N10O5
• Molecular Weight: 628.78 g/mol
• Exact Mass: 628.38
• IUPAC Name: tert-butyl N-[2-[2-[2-[4-[[1-methyl-7-[(4-morpholin-4-ylcyclohexyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]ethoxy]ethoxy]ethyl]carbamate
• SMILES: Cn1ncc2nc(Nc3cnn(CCOCCOCCNC(=O)OC(C)(C)C)c3)nc(NC3CCC(N4CCOCC4)CC3)c21
• InChI: InChI=1S/C30H48N10O5/c1-30(2,3)45-29(41)31-9-13-42-17-18-44-16-12-40-21-23(19-33-40)35-28-36-25-20-32-38(4)26(25)27(37-28)34-22-5-7-24(8-6-22)39-10-14-43-15-11-39/h19-22,24H,5-18H2,1-4H3,(H,31,41)(H2,34,35,36,37)
• InChIKey: JFBTZORRFVGVKW-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 154.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.78
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[4-[[1-methyl-7-[(4-morpholin-4-ylcyclohexyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[4-[[1-methyl-7-[(4-morpholin-4-ylcyclohexyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]ethoxy]ethoxy]ethyl]carbamate (CID 138694630) is tert-butyl N-[2-[2-[2-[4-[[1-methyl-7-[(4-morpholin-4-ylcyclohexyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[4-[[1-methyl-7-[(4-morpholin-4-ylcyclohexyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[4-[[1-methyl-7-[(4-morpholin-4-ylcyclohexyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]ethoxy]ethoxy]ethyl]carbamate is Cn1ncc2nc(Nc3cnn(CCOCCOCCNC(=O)OC(C)(C)C)c3)nc(NC3CCC(N4CCOCC4)CC3)c21.

What is the InChIKey of tert-butyl N-[2-[2-[2-[4-[[1-methyl-7-[(4-morpholin-4-ylcyclohexyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is JFBTZORRFVGVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N10O5/c1-30(2,3)45-29(41)31-9-13-42-17-18-44-16-12-40-21-23(19-33-40)35-28-36-25-20-32-38(4)26(25)27(37-28)34-22-5-7-24(8-6-22)39-10-14-43-15-11-39/h19-22,24H,5-18H2,1-4H3,(H,31,41)(H2,34,35,36,37).

What are the key properties of tert-butyl N-[2-[2-[2-[4-[[1-methyl-7-[(4-morpholin-4-ylcyclohexyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]ethoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-[4-[[1-methyl-7-[(4-morpholin-4-ylcyclohexyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 628.78 g/mol, XLogP of 2.92, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[4-[[1-methyl-7-[(4-morpholin-4-ylcyclohexyl)amino]pyrazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 138694630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).