tert-butyl 6-[1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]-1-azaspiro[3.3]heptane-1-carboxylate

C37H47FN8O3 — CID 176720121

About tert-butyl 6-[1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]-1-azaspiro[3.3]heptane-1-carboxylate

tert-butyl 6-[1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]-1-azaspiro[3.3]heptane-1-carboxylate (PubChem CID 176720121) has the molecular formula C37H47FN8O3 and a molecular weight of 670.83 g/mol. Its IUPAC name is tert-butyl 6-[1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]-1-azaspiro[3.3]heptane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]-1-azaspiro[3.3]heptane-1-carboxylate
• PubChem CID: 176720121
• Molecular Formula: C37H47FN8O3
• Molecular Weight: 670.83 g/mol
• Exact Mass: 670.38
• IUPAC Name: tert-butyl 6-[1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]-1-azaspiro[3.3]heptane-1-carboxylate
• SMILES: CC(C)C(C1CC2(CCN2C(=O)OC(C)(C)C)C1)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3cncnc3C3CC3)C2)C1
• InChI: InChI=1S/C37H47FN8O3/c1-23(2)31(25-15-37(16-25)11-13-46(37)34(47)49-35(3,4)5)45-19-36(20-45)10-12-44(18-36)32-33(43-42-22-41-32)48-29-9-8-26(38)14-27(29)28-17-39-21-40-30(28)24-6-7-24/h8-9,14,17,21-25,31H,6-7,10-13,15-16,18-20H2,1-5H3
• InChIKey: KFPJVFZMQGKGHN-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 109.70 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.83
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]-1-azaspiro[3.3]heptane-1-carboxylate?

The IUPAC name of tert-butyl 6-[1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]-1-azaspiro[3.3]heptane-1-carboxylate (CID 176720121) is tert-butyl 6-[1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]-1-azaspiro[3.3]heptane-1-carboxylate.

What is the SMILES notation for tert-butyl 6-[1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]-1-azaspiro[3.3]heptane-1-carboxylate?

The canonical SMILES for tert-butyl 6-[1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]-1-azaspiro[3.3]heptane-1-carboxylate is CC(C)C(C1CC2(CCN2C(=O)OC(C)(C)C)C1)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3cncnc3C3CC3)C2)C1.

What is the InChIKey of tert-butyl 6-[1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]-1-azaspiro[3.3]heptane-1-carboxylate?

The InChIKey is KFPJVFZMQGKGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47FN8O3/c1-23(2)31(25-15-37(16-25)11-13-46(37)34(47)49-35(3,4)5)45-19-36(20-45)10-12-44(18-36)32-33(43-42-22-41-32)48-29-9-8-26(38)14-27(29)28-17-39-21-40-30(28)24-6-7-24/h8-9,14,17,21-25,31H,6-7,10-13,15-16,18-20H2,1-5H3.

What are the key properties of tert-butyl 6-[1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]-1-azaspiro[3.3]heptane-1-carboxylate?

tert-butyl 6-[1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]-1-azaspiro[3.3]heptane-1-carboxylate has a molecular weight of 670.83 g/mol, XLogP of 6.46, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[1-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2-methylpropyl]-1-azaspiro[3.3]heptane-1-carboxylate is sourced from PubChem (CID 176720121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).