ethyl 2-(2-azaspiro[3.3]heptan-2-yl)-4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)pyrimidine-5-carboxylate

C26H28F2N4O3 — CID 167578957

IUPACethyl 2-(2-azaspiro[3.3]heptan-2-yl)-4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(NCc2cccc(C(C)(F)F)c2)nc(N2CC3(CCC3)C2)nc1-c1ccco1
InChIInChI=1S/C26H28F2N4O3/c1-3-34-23(33)20-21(19-9-5-12-35-19)30-24(32-15-26(16-32)10-6-11-26)31-22(20)29-14-17-7-4-8-18(13-17)25(2,27)28/h4-5,7-9,12-13H,3,6,10-11,14-16H2,1-2H3,(H,29,30,31)
InChIKeyGXLHYQPSMGLSCF-UHFFFAOYSA-N
MW482.53 g/mol
LogP5.63
Rot. Bonds8

About ethyl 2-(2-azaspiro[3.3]heptan-2-yl)-4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)pyrimidine-5-carboxylate

ethyl 2-(2-azaspiro[3.3]heptan-2-yl)-4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)pyrimidine-5-carboxylate (PubChem CID 167578957) has the molecular formula C26H28F2N4O3 and a molecular weight of 482.53 g/mol. Its IUPAC name is ethyl 2-(2-azaspiro[3.3]heptan-2-yl)-4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-azaspiro[3.3]heptan-2-yl)-4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)pyrimidine-5-carboxylate
PubChem CID167578957
Molecular FormulaC26H28F2N4O3
Molecular Weight482.53 g/mol
Exact Mass482.21
IUPAC Nameethyl 2-(2-azaspiro[3.3]heptan-2-yl)-4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(NCc2cccc(C(C)(F)F)c2)nc(N2CC3(CCC3)C2)nc1-c1ccco1
InChIInChI=1S/C26H28F2N4O3/c1-3-34-23(33)20-21(19-9-5-12-35-19)30-24(32-15-26(16-32)10-6-11-26)31-22(20)29-14-17-7-4-8-18(13-17)25(2,27)28/h4-5,7-9,12-13H,3,6,10-11,14-16H2,1-2H3,(H,29,30,31)
InChIKeyGXLHYQPSMGLSCF-UHFFFAOYSA-N
XLogP5.63
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.53
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-(2-azaspiro[3.3]heptan-2-yl)-4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)pyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-azaspiro[3.3]heptan-2-yl)-4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(2-azaspiro[3.3]heptan-2-yl)-4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)pyrimidine-5-carboxylate (CID 167578957) is ethyl 2-(2-azaspiro[3.3]heptan-2-yl)-4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(2-azaspiro[3.3]heptan-2-yl)-4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(2-azaspiro[3.3]heptan-2-yl)-4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)pyrimidine-5-carboxylate is CCOC(=O)c1c(NCc2cccc(C(C)(F)F)c2)nc(N2CC3(CCC3)C2)nc1-c1ccco1.
What is the InChIKey of ethyl 2-(2-azaspiro[3.3]heptan-2-yl)-4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)pyrimidine-5-carboxylate?
The InChIKey is GXLHYQPSMGLSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O3/c1-3-34-23(33)20-21(19-9-5-12-35-19)30-24(32-15-26(16-32)10-6-11-26)31-22(20)29-14-17-7-4-8-18(13-17)25(2,27)28/h4-5,7-9,12-13H,3,6,10-11,14-16H2,1-2H3,(H,29,30,31).
What are the key properties of ethyl 2-(2-azaspiro[3.3]heptan-2-yl)-4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)pyrimidine-5-carboxylate?
ethyl 2-(2-azaspiro[3.3]heptan-2-yl)-4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)pyrimidine-5-carboxylate has a molecular weight of 482.53 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-azaspiro[3.3]heptan-2-yl)-4-[[3-(1,1-difluoroethyl)phenyl]methylamino]-6-(furan-2-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 167578957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).