N-[3-[(1S)-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]cyclobutyl]oxan-4-amine

C35H45FN8O2 — CID 176719928

IUPACN-[3-[(1S)-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]cyclobutyl]oxan-4-amine
SMILESCC(C)[C@@H](C1CC(NC2CCOCC2)C1)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3cncnc3C3CC3)C2)C1
InChIInChI=1S/C35H45FN8O2/c1-22(2)32(24-13-27(14-24)41-26-7-11-45-12-8-26)44-18-35(19-44)9-10-43(17-35)33-34(42-40-21-39-33)46-30-6-5-25(36)15-28(30)29-16-37-20-38-31(29)23-3-4-23/h5-6,15-16,20-24,26-27,32,41H,3-4,7-14,17-19H2,1-2H3/t24?,27?,32-/m0/s1
InChIKeyKIABEBSPAZAZNH-BYCLCGIESA-N
MW628.80 g/mol
LogP5.22
Rot. Bonds10

About N-[3-[(1S)-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]cyclobutyl]oxan-4-amine

N-[3-[(1S)-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]cyclobutyl]oxan-4-amine (PubChem CID 176719928) has the molecular formula C35H45FN8O2 and a molecular weight of 628.80 g/mol. Its IUPAC name is N-[3-[(1S)-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]cyclobutyl]oxan-4-amine.

Molecular Properties

Compound NameN-[3-[(1S)-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]cyclobutyl]oxan-4-amine
PubChem CID176719928
Molecular FormulaC35H45FN8O2
Molecular Weight628.80 g/mol
Exact Mass628.36
IUPAC NameN-[3-[(1S)-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]cyclobutyl]oxan-4-amine
SMILESCC(C)[C@@H](C1CC(NC2CCOCC2)C1)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3cncnc3C3CC3)C2)C1
InChIInChI=1S/C35H45FN8O2/c1-22(2)32(24-13-27(14-24)41-26-7-11-45-12-8-26)44-18-35(19-44)9-10-43(17-35)33-34(42-40-21-39-33)46-30-6-5-25(36)15-28(30)29-16-37-20-38-31(29)23-3-4-23/h5-6,15-16,20-24,26-27,32,41H,3-4,7-14,17-19H2,1-2H3/t24?,27?,32-/m0/s1
InChIKeyKIABEBSPAZAZNH-BYCLCGIESA-N
XLogP5.22
TPSA101.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.80
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[3-[(1S)-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]cyclobutyl]oxan-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S)-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]cyclobutyl]oxan-4-amine?
The IUPAC name of N-[3-[(1S)-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]cyclobutyl]oxan-4-amine (CID 176719928) is N-[3-[(1S)-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]cyclobutyl]oxan-4-amine.
What is the SMILES notation for N-[3-[(1S)-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]cyclobutyl]oxan-4-amine?
The canonical SMILES for N-[3-[(1S)-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]cyclobutyl]oxan-4-amine is CC(C)[C@@H](C1CC(NC2CCOCC2)C1)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3cncnc3C3CC3)C2)C1.
What is the InChIKey of N-[3-[(1S)-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]cyclobutyl]oxan-4-amine?
The InChIKey is KIABEBSPAZAZNH-BYCLCGIESA-N. The full InChI is InChI=1S/C35H45FN8O2/c1-22(2)32(24-13-27(14-24)41-26-7-11-45-12-8-26)44-18-35(19-44)9-10-43(17-35)33-34(42-40-21-39-33)46-30-6-5-25(36)15-28(30)29-16-37-20-38-31(29)23-3-4-23/h5-6,15-16,20-24,26-27,32,41H,3-4,7-14,17-19H2,1-2H3/t24?,27?,32-/m0/s1.
What are the key properties of N-[3-[(1S)-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]cyclobutyl]oxan-4-amine?
N-[3-[(1S)-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]cyclobutyl]oxan-4-amine has a molecular weight of 628.80 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S)-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]cyclobutyl]oxan-4-amine is sourced from PubChem (CID 176719928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).