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

C37H51FN8O3 — CID 156531417

IUPACtert-butyl N-[5-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2,5,6-trimethylheptan-2-yl]carbamate
SMILESCC(C)C(C)(CCC(C)(C)NC(=O)OC(C)(C)C)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3cncnc3C3CC3)C2)C1
InChIInChI=1S/C37H51FN8O3/c1-24(2)36(8,14-13-35(6,7)43-33(47)49-34(3,4)5)46-20-37(21-46)15-16-45(19-37)31-32(44-42-23-41-31)48-29-12-11-26(38)17-27(29)28-18-39-22-40-30(28)25-9-10-25/h11-12,17-18,22-25H,9-10,13-16,19-21H2,1-8H3,(H,43,47)
InChIKeyUQMDPRDOBKNOPQ-UHFFFAOYSA-N
MW674.87 g/mol
LogP7.15
Rot. Bonds11

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

tert-butyl N-[5-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2,5,6-trimethylheptan-2-yl]carbamate (PubChem CID 156531417) has the molecular formula C37H51FN8O3 and a molecular weight of 674.87 g/mol. Its IUPAC name is tert-butyl N-[5-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2,5,6-trimethylheptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2,5,6-trimethylheptan-2-yl]carbamate
PubChem CID156531417
Molecular FormulaC37H51FN8O3
Molecular Weight674.87 g/mol
Exact Mass674.41
IUPAC Nametert-butyl N-[5-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2,5,6-trimethylheptan-2-yl]carbamate
SMILESCC(C)C(C)(CCC(C)(C)NC(=O)OC(C)(C)C)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3-c3cncnc3C3CC3)C2)C1
InChIInChI=1S/C37H51FN8O3/c1-24(2)36(8,14-13-35(6,7)43-33(47)49-34(3,4)5)46-20-37(21-46)15-16-45(19-37)31-32(44-42-23-41-31)48-29-12-11-26(38)17-27(29)28-18-39-22-40-30(28)25-9-10-25/h11-12,17-18,22-25H,9-10,13-16,19-21H2,1-8H3,(H,43,47)
InChIKeyUQMDPRDOBKNOPQ-UHFFFAOYSA-N
XLogP7.15
TPSA118.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.87
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2,5,6-trimethylheptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2,5,6-trimethylheptan-2-yl]carbamate (CID 156531417) is tert-butyl N-[5-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2,5,6-trimethylheptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2,5,6-trimethylheptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2,5,6-trimethylheptan-2-yl]carbamate is CC(C)C(C)(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-[5-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2,5,6-trimethylheptan-2-yl]carbamate?
The InChIKey is UQMDPRDOBKNOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51FN8O3/c1-24(2)36(8,14-13-35(6,7)43-33(47)49-34(3,4)5)46-20-37(21-46)15-16-45(19-37)31-32(44-42-23-41-31)48-29-12-11-26(38)17-27(29)28-18-39-22-40-30(28)25-9-10-25/h11-12,17-18,22-25H,9-10,13-16,19-21H2,1-8H3,(H,43,47).
What are the key properties of tert-butyl N-[5-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2,5,6-trimethylheptan-2-yl]carbamate?
tert-butyl N-[5-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2,5,6-trimethylheptan-2-yl]carbamate has a molecular weight of 674.87 g/mol, XLogP of 7.15, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[7-[6-[2-(4-cyclopropylpyrimidin-5-yl)-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-2,5,6-trimethylheptan-2-yl]carbamate is sourced from PubChem (CID 156531417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).