tert-butyl 7-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C23H26F3N7O2 — CID 139343737

IUPACtert-butyl 7-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(c3ccnc(-c4cnc5cnc(C(F)(F)F)cn45)n3)CC2)C1
InChIInChI=1S/C23H26F3N7O2/c1-21(2,3)35-20(34)32-13-22(14-32)5-8-31(9-6-22)17-4-7-27-19(30-17)15-10-29-18-11-28-16(12-33(15)18)23(24,25)26/h4,7,10-12H,5-6,8-9,13-14H2,1-3H3
InChIKeyZHKWZOVMTXHYAY-UHFFFAOYSA-N
MW489.50 g/mol
LogP4.04
Rot. Bonds2

About tert-butyl 7-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 139343737) has the molecular formula C23H26F3N7O2 and a molecular weight of 489.50 g/mol. Its IUPAC name is tert-butyl 7-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID139343737
Molecular FormulaC23H26F3N7O2
Molecular Weight489.50 g/mol
Exact Mass489.21
IUPAC Nametert-butyl 7-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCN(c3ccnc(-c4cnc5cnc(C(F)(F)F)cn45)n3)CC2)C1
InChIInChI=1S/C23H26F3N7O2/c1-21(2,3)35-20(34)32-13-22(14-32)5-8-31(9-6-22)17-4-7-27-19(30-17)15-10-29-18-11-28-16(12-33(15)18)23(24,25)26/h4,7,10-12H,5-6,8-9,13-14H2,1-3H3
InChIKeyZHKWZOVMTXHYAY-UHFFFAOYSA-N
XLogP4.04
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 139343737) is tert-butyl 7-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCN(c3ccnc(-c4cnc5cnc(C(F)(F)F)cn45)n3)CC2)C1.
What is the InChIKey of tert-butyl 7-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is ZHKWZOVMTXHYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7O2/c1-21(2,3)35-20(34)32-13-22(14-32)5-8-31(9-6-22)17-4-7-27-19(30-17)15-10-29-18-11-28-16(12-33(15)18)23(24,25)26/h4,7,10-12H,5-6,8-9,13-14H2,1-3H3.
What are the key properties of tert-butyl 7-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 489.50 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 139343737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).