tert-butyl N-[3-[1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]cyclobutyl]carbamate

C33H41FN8O3 — CID 176719981

About tert-butyl N-[3-[1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]cyclobutyl]carbamate

tert-butyl N-[3-[1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]cyclobutyl]carbamate (PubChem CID 176719981) has the molecular formula C33H41FN8O3 and a molecular weight of 616.74 g/mol. Its IUPAC name is tert-butyl N-[3-[1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]cyclobutyl]carbamate
• PubChem CID: 176719981
• Molecular Formula: C33H41FN8O3
• Molecular Weight: 616.74 g/mol
• Exact Mass: 616.33
• IUPAC Name: tert-butyl N-[3-[1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]cyclobutyl]carbamate
• SMILES: CC(C1CC(NC(=O)OC(C)(C)C)C1)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3cncnc3C3CC3)C2)C1
• InChI: InChI=1S/C33H41FN8O3/c1-20(22-11-24(12-22)39-31(43)45-32(2,3)4)42-16-33(17-42)9-10-41(15-33)29-30(40-38-19-37-29)44-27-8-7-23(34)13-25(27)26-14-35-18-36-28(26)21-5-6-21/h7-8,13-14,18-22,24H,5-6,9-12,15-17H2,1-4H3,(H,39,43)
• InChIKey: MVDYFLYOGGFHIG-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 118.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.74
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]cyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[3-[1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]cyclobutyl]carbamate (CID 176719981) is tert-butyl N-[3-[1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]cyclobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]cyclobutyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]cyclobutyl]carbamate is CC(C1CC(NC(=O)OC(C)(C)C)C1)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3cncnc3C3CC3)C2)C1.

What is the InChIKey of tert-butyl N-[3-[1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]cyclobutyl]carbamate?

The InChIKey is MVDYFLYOGGFHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41FN8O3/c1-20(22-11-24(12-22)39-31(43)45-32(2,3)4)42-16-33(17-42)9-10-41(15-33)29-30(40-38-19-37-29)44-27-8-7-23(34)13-25(27)26-14-35-18-36-28(26)21-5-6-21/h7-8,13-14,18-22,24H,5-6,9-12,15-17H2,1-4H3,(H,39,43).

What are the key properties of tert-butyl N-[3-[1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]cyclobutyl]carbamate?

tert-butyl N-[3-[1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]cyclobutyl]carbamate has a molecular weight of 616.74 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]ethyl]cyclobutyl]carbamate is sourced from PubChem (CID 176719981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).