tert-butyl 2-[[2-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]indolizin-3-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane

C31H44N8O2 — CID 144980060

About tert-butyl 2-[[2-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]indolizin-3-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane

tert-butyl 2-[[2-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]indolizin-3-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane (PubChem CID 144980060) has the molecular formula C31H44N8O2 and a molecular weight of 560.75 g/mol. Its IUPAC name is tert-butyl 2-[[2-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]indolizin-3-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]indolizin-3-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
• PubChem CID: 144980060
• Molecular Formula: C31H44N8O2
• Molecular Weight: 560.75 g/mol
• Exact Mass: 560.36
• IUPAC Name: tert-butyl 2-[[2-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]indolizin-3-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
• SMILES: CC.Cc1nn(C(C)c2cc3ccccn3c2CN2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)c2ncnc(N)c12
• InChI: InChI=1S/C29H38N8O2.C2H6/c1-19-24-25(30)31-18-32-26(24)37(33-19)20(2)22-14-21-8-6-7-11-36(21)23(22)15-34-16-29(17-34)9-12-35(13-10-29)27(38)39-28(3,4)5;1-2/h6-8,11,14,18,20H,9-10,12-13,15-17H2,1-5H3,(H2,30,31,32);1-2H3
• InChIKey: JFGOHNNEUTXVRQ-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 106.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.75
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]indolizin-3-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane?

The IUPAC name of tert-butyl 2-[[2-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]indolizin-3-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane (CID 144980060) is tert-butyl 2-[[2-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]indolizin-3-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane.

What is the SMILES notation for tert-butyl 2-[[2-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]indolizin-3-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane?

The canonical SMILES for tert-butyl 2-[[2-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]indolizin-3-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane is CC.Cc1nn(C(C)c2cc3ccccn3c2CN2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)c2ncnc(N)c12.

What is the InChIKey of tert-butyl 2-[[2-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]indolizin-3-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane?

The InChIKey is JFGOHNNEUTXVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O2.C2H6/c1-19-24-25(30)31-18-32-26(24)37(33-19)20(2)22-14-21-8-6-7-11-36(21)23(22)15-34-16-29(17-34)9-12-35(13-10-29)27(38)39-28(3,4)5;1-2/h6-8,11,14,18,20H,9-10,12-13,15-17H2,1-5H3,(H2,30,31,32);1-2H3.

What are the key properties of tert-butyl 2-[[2-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]indolizin-3-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane?

tert-butyl 2-[[2-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]indolizin-3-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane has a molecular weight of 560.75 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]indolizin-3-yl]methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane is sourced from PubChem (CID 144980060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).