N-[3-[(1R)-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]-1H-pyrazolo[5,4-b]pyridin-3-amine

C36H40FN11O — CID 176720044

IUPACN-[3-[(1R)-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]-1H-pyrazolo[5,4-b]pyridin-3-amine
SMILESCC(C)[C@H](C1CC(Nc2n[nH]c3ncccc23)C1)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3cncnc3C3CC3)C2)C1
InChIInChI=1S/C36H40FN11O/c1-21(2)31(23-12-25(13-23)43-33-26-4-3-10-39-32(26)44-45-33)48-17-36(18-48)9-11-47(16-36)34-35(46-42-20-41-34)49-29-8-7-24(37)14-27(29)28-15-38-19-40-30(28)22-5-6-22/h3-4,7-8,10,14-15,19-23,25,31H,5-6,9,11-13,16-18H2,1-2H3,(H2,39,43,44,45)/t23?,25?,31-/m1/s1
InChIKeyZIGBTLIUVXJXKY-LIHDMJIUSA-N
MW661.79 g/mol
LogP5.84
Rot. Bonds10

About N-[3-[(1R)-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]-1H-pyrazolo[5,4-b]pyridin-3-amine

N-[3-[(1R)-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]-1H-pyrazolo[5,4-b]pyridin-3-amine (PubChem CID 176720044) has the molecular formula C36H40FN11O and a molecular weight of 661.79 g/mol. Its IUPAC name is N-[3-[(1R)-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]-1H-pyrazolo[5,4-b]pyridin-3-amine.

Molecular Properties

Compound NameN-[3-[(1R)-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]-1H-pyrazolo[5,4-b]pyridin-3-amine
PubChem CID176720044
Molecular FormulaC36H40FN11O
Molecular Weight661.79 g/mol
Exact Mass661.34
IUPAC NameN-[3-[(1R)-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]-1H-pyrazolo[5,4-b]pyridin-3-amine
SMILESCC(C)[C@H](C1CC(Nc2n[nH]c3ncccc23)C1)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3cncnc3C3CC3)C2)C1
InChIInChI=1S/C36H40FN11O/c1-21(2)31(23-12-25(13-23)43-33-26-4-3-10-39-32(26)44-45-33)48-17-36(18-48)9-11-47(16-36)34-35(46-42-20-41-34)49-29-8-7-24(37)14-27(29)28-15-38-19-40-30(28)22-5-6-22/h3-4,7-8,10,14-15,19-23,25,31H,5-6,9,11-13,16-18H2,1-2H3,(H2,39,43,44,45)/t23?,25?,31-/m1/s1
InChIKeyZIGBTLIUVXJXKY-LIHDMJIUSA-N
XLogP5.84
TPSA133.76 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500661.79
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[3-[(1R)-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]-1H-pyrazolo[5,4-b]pyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R)-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]-1H-pyrazolo[5,4-b]pyridin-3-amine?
The IUPAC name of N-[3-[(1R)-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]-1H-pyrazolo[5,4-b]pyridin-3-amine (CID 176720044) is N-[3-[(1R)-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]-1H-pyrazolo[5,4-b]pyridin-3-amine.
What is the SMILES notation for N-[3-[(1R)-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]-1H-pyrazolo[5,4-b]pyridin-3-amine?
The canonical SMILES for N-[3-[(1R)-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]-1H-pyrazolo[5,4-b]pyridin-3-amine is CC(C)[C@H](C1CC(Nc2n[nH]c3ncccc23)C1)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3cncnc3C3CC3)C2)C1.
What is the InChIKey of N-[3-[(1R)-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]-1H-pyrazolo[5,4-b]pyridin-3-amine?
The InChIKey is ZIGBTLIUVXJXKY-LIHDMJIUSA-N. The full InChI is InChI=1S/C36H40FN11O/c1-21(2)31(23-12-25(13-23)43-33-26-4-3-10-39-32(26)44-45-33)48-17-36(18-48)9-11-47(16-36)34-35(46-42-20-41-34)49-29-8-7-24(37)14-27(29)28-15-38-19-40-30(28)22-5-6-22/h3-4,7-8,10,14-15,19-23,25,31H,5-6,9,11-13,16-18H2,1-2H3,(H2,39,43,44,45)/t23?,25?,31-/m1/s1.
What are the key properties of N-[3-[(1R)-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]-1H-pyrazolo[5,4-b]pyridin-3-amine?
N-[3-[(1R)-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]-1H-pyrazolo[5,4-b]pyridin-3-amine has a molecular weight of 661.79 g/mol, XLogP of 5.84, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R)-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]-1H-pyrazolo[5,4-b]pyridin-3-amine is sourced from PubChem (CID 176720044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).