7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-[(1S)-2-methyl-1-[2-(oxetan-3-ylmethyl)-2-azaspiro[3.3]heptan-6-yl]propyl]-2,7-diazaspiro[3.4]octane

C36H45FN8O2 — CID 176720188

IUPAC7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-[(1S)-2-methyl-1-[2-(oxetan-3-ylmethyl)-2-azaspiro[3.3]heptan-6-yl]propyl]-2,7-diazaspiro[3.4]octane
SMILESCC(C)[C@@H](C1CC2(C1)CN(CC1COC1)C2)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3cncnc3C3CC3)C2)C1
InChIInChI=1S/C36H45FN8O2/c1-23(2)32(26-10-36(11-26)16-43(17-36)13-24-14-46-15-24)45-19-35(20-45)7-8-44(18-35)33-34(42-41-22-40-33)47-30-6-5-27(37)9-28(30)29-12-38-21-39-31(29)25-3-4-25/h5-6,9,12,21-26,32H,3-4,7-8,10-11,13-20H2,1-2H3/t32-/m0/s1
InChIKeyKBNUMIDIHUOYJC-YTTGMZPUSA-N
MW640.81 g/mol
LogP5.03
Rot. Bonds10

About 7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-[(1S)-2-methyl-1-[2-(oxetan-3-ylmethyl)-2-azaspiro[3.3]heptan-6-yl]propyl]-2,7-diazaspiro[3.4]octane

7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-[(1S)-2-methyl-1-[2-(oxetan-3-ylmethyl)-2-azaspiro[3.3]heptan-6-yl]propyl]-2,7-diazaspiro[3.4]octane (PubChem CID 176720188) has the molecular formula C36H45FN8O2 and a molecular weight of 640.81 g/mol. Its IUPAC name is 7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-[(1S)-2-methyl-1-[2-(oxetan-3-ylmethyl)-2-azaspiro[3.3]heptan-6-yl]propyl]-2,7-diazaspiro[3.4]octane.

Molecular Properties

Compound Name7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-[(1S)-2-methyl-1-[2-(oxetan-3-ylmethyl)-2-azaspiro[3.3]heptan-6-yl]propyl]-2,7-diazaspiro[3.4]octane
PubChem CID176720188
Molecular FormulaC36H45FN8O2
Molecular Weight640.81 g/mol
Exact Mass640.36
IUPAC Name7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-[(1S)-2-methyl-1-[2-(oxetan-3-ylmethyl)-2-azaspiro[3.3]heptan-6-yl]propyl]-2,7-diazaspiro[3.4]octane
SMILESCC(C)[C@@H](C1CC2(C1)CN(CC1COC1)C2)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3cncnc3C3CC3)C2)C1
InChIInChI=1S/C36H45FN8O2/c1-23(2)32(26-10-36(11-26)16-43(17-36)13-24-14-46-15-24)45-19-35(20-45)7-8-44(18-35)33-34(42-41-22-40-33)47-30-6-5-27(37)9-28(30)29-12-38-21-39-31(29)25-3-4-25/h5-6,9,12,21-26,32H,3-4,7-8,10-11,13-20H2,1-2H3/t32-/m0/s1
InChIKeyKBNUMIDIHUOYJC-YTTGMZPUSA-N
XLogP5.03
TPSA92.63 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.81
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-[(1S)-2-methyl-1-[2-(oxetan-3-ylmethyl)-2-azaspiro[3.3]heptan-6-yl]propyl]-2,7-diazaspiro[3.4]octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-[(1S)-2-methyl-1-[2-(oxetan-3-ylmethyl)-2-azaspiro[3.3]heptan-6-yl]propyl]-2,7-diazaspiro[3.4]octane?
The IUPAC name of 7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-[(1S)-2-methyl-1-[2-(oxetan-3-ylmethyl)-2-azaspiro[3.3]heptan-6-yl]propyl]-2,7-diazaspiro[3.4]octane (CID 176720188) is 7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-[(1S)-2-methyl-1-[2-(oxetan-3-ylmethyl)-2-azaspiro[3.3]heptan-6-yl]propyl]-2,7-diazaspiro[3.4]octane.
What is the SMILES notation for 7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-[(1S)-2-methyl-1-[2-(oxetan-3-ylmethyl)-2-azaspiro[3.3]heptan-6-yl]propyl]-2,7-diazaspiro[3.4]octane?
The canonical SMILES for 7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-[(1S)-2-methyl-1-[2-(oxetan-3-ylmethyl)-2-azaspiro[3.3]heptan-6-yl]propyl]-2,7-diazaspiro[3.4]octane is CC(C)[C@@H](C1CC2(C1)CN(CC1COC1)C2)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3cncnc3C3CC3)C2)C1.
What is the InChIKey of 7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-[(1S)-2-methyl-1-[2-(oxetan-3-ylmethyl)-2-azaspiro[3.3]heptan-6-yl]propyl]-2,7-diazaspiro[3.4]octane?
The InChIKey is KBNUMIDIHUOYJC-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H45FN8O2/c1-23(2)32(26-10-36(11-26)16-43(17-36)13-24-14-46-15-24)45-19-35(20-45)7-8-44(18-35)33-34(42-41-22-40-33)47-30-6-5-27(37)9-28(30)29-12-38-21-39-31(29)25-3-4-25/h5-6,9,12,21-26,32H,3-4,7-8,10-11,13-20H2,1-2H3/t32-/m0/s1.
What are the key properties of 7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-[(1S)-2-methyl-1-[2-(oxetan-3-ylmethyl)-2-azaspiro[3.3]heptan-6-yl]propyl]-2,7-diazaspiro[3.4]octane?
7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-[(1S)-2-methyl-1-[2-(oxetan-3-ylmethyl)-2-azaspiro[3.3]heptan-6-yl]propyl]-2,7-diazaspiro[3.4]octane has a molecular weight of 640.81 g/mol, XLogP of 5.03, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2-[(1S)-2-methyl-1-[2-(oxetan-3-ylmethyl)-2-azaspiro[3.3]heptan-6-yl]propyl]-2,7-diazaspiro[3.4]octane is sourced from PubChem (CID 176720188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).