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

C36H49FN8O3 — CID 156531419

IUPACtert-butyl N-[(5R)-5-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2,6-dimethylheptan-2-yl]carbamate
SMILESCC(C)[C@@H](CCC(C)(C)NC(=O)OC(C)(C)C)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3cncnc3C3CC3)C2)C1
InChIInChI=1S/C36H49FN8O3/c1-23(2)28(12-13-35(6,7)42-33(46)48-34(3,4)5)45-19-36(20-45)14-15-44(18-36)31-32(43-41-22-40-31)47-29-11-10-25(37)16-26(29)27-17-38-21-39-30(27)24-8-9-24/h10-11,16-17,21-24,28H,8-9,12-15,18-20H2,1-7H3,(H,42,46)/t28-/m1/s1
InChIKeyPLBDZERCHXFFFJ-MUUNZHRXSA-N
MW660.84 g/mol
LogP6.76
Rot. Bonds11

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

tert-butyl N-[(5R)-5-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2,6-dimethylheptan-2-yl]carbamate (PubChem CID 156531419) has the molecular formula C36H49FN8O3 and a molecular weight of 660.84 g/mol. Its IUPAC name is tert-butyl N-[(5R)-5-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2,6-dimethylheptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5R)-5-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2,6-dimethylheptan-2-yl]carbamate
PubChem CID156531419
Molecular FormulaC36H49FN8O3
Molecular Weight660.84 g/mol
Exact Mass660.39
IUPAC Nametert-butyl N-[(5R)-5-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2,6-dimethylheptan-2-yl]carbamate
SMILESCC(C)[C@@H](CCC(C)(C)NC(=O)OC(C)(C)C)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3cncnc3C3CC3)C2)C1
InChIInChI=1S/C36H49FN8O3/c1-23(2)28(12-13-35(6,7)42-33(46)48-34(3,4)5)45-19-36(20-45)14-15-44(18-36)31-32(43-41-22-40-31)47-29-11-10-25(37)16-26(29)27-17-38-21-39-30(27)24-8-9-24/h10-11,16-17,21-24,28H,8-9,12-15,18-20H2,1-7H3,(H,42,46)/t28-/m1/s1
InChIKeyPLBDZERCHXFFFJ-MUUNZHRXSA-N
XLogP6.76
TPSA118.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.84
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[(5R)-5-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2,6-dimethylheptan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5R)-5-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2,6-dimethylheptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(5R)-5-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2,6-dimethylheptan-2-yl]carbamate (CID 156531419) is tert-butyl N-[(5R)-5-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2,6-dimethylheptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(5R)-5-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2,6-dimethylheptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(5R)-5-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2,6-dimethylheptan-2-yl]carbamate is CC(C)[C@@H](CCC(C)(C)NC(=O)OC(C)(C)C)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3cncnc3C3CC3)C2)C1.
What is the InChIKey of tert-butyl N-[(5R)-5-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2,6-dimethylheptan-2-yl]carbamate?
The InChIKey is PLBDZERCHXFFFJ-MUUNZHRXSA-N. The full InChI is InChI=1S/C36H49FN8O3/c1-23(2)28(12-13-35(6,7)42-33(46)48-34(3,4)5)45-19-36(20-45)14-15-44(18-36)31-32(43-41-22-40-31)47-29-11-10-25(37)16-26(29)27-17-38-21-39-30(27)24-8-9-24/h10-11,16-17,21-24,28H,8-9,12-15,18-20H2,1-7H3,(H,42,46)/t28-/m1/s1.
What are the key properties of tert-butyl N-[(5R)-5-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2,6-dimethylheptan-2-yl]carbamate?
tert-butyl N-[(5R)-5-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2,6-dimethylheptan-2-yl]carbamate has a molecular weight of 660.84 g/mol, XLogP of 6.76, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5R)-5-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2,6-dimethylheptan-2-yl]carbamate is sourced from PubChem (CID 156531419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).