tert-butyl 3-[5-[2-(2-ethylphenyl)-4-fluoroanilino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C30H36FN5O2 — CID 175715119

IUPACtert-butyl 3-[5-[2-(2-ethylphenyl)-4-fluoroanilino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCCc1ccccc1-c1cc(F)ccc1Nc1cncnc1C1N(C(=O)OC(C)(C)C)CC12CCNCC2
InChIInChI=1S/C30H36FN5O2/c1-5-20-8-6-7-9-22(20)23-16-21(31)10-11-24(23)35-25-17-33-19-34-26(25)27-30(12-14-32-15-13-30)18-36(27)28(37)38-29(2,3)4/h6-11,16-17,19,27,32,35H,5,12-15,18H2,1-4H3
InChIKeyMCMNMLLUBQRLQL-UHFFFAOYSA-N
MW517.65 g/mol
LogP6.25
Rot. Bonds5

About tert-butyl 3-[5-[2-(2-ethylphenyl)-4-fluoroanilino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 3-[5-[2-(2-ethylphenyl)-4-fluoroanilino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 175715119) has the molecular formula C30H36FN5O2 and a molecular weight of 517.65 g/mol. Its IUPAC name is tert-butyl 3-[5-[2-(2-ethylphenyl)-4-fluoroanilino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-[2-(2-ethylphenyl)-4-fluoroanilino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID175715119
Molecular FormulaC30H36FN5O2
Molecular Weight517.65 g/mol
Exact Mass517.29
IUPAC Nametert-butyl 3-[5-[2-(2-ethylphenyl)-4-fluoroanilino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCCc1ccccc1-c1cc(F)ccc1Nc1cncnc1C1N(C(=O)OC(C)(C)C)CC12CCNCC2
InChIInChI=1S/C30H36FN5O2/c1-5-20-8-6-7-9-22(20)23-16-21(31)10-11-24(23)35-25-17-33-19-34-26(25)27-30(12-14-32-15-13-30)18-36(27)28(37)38-29(2,3)4/h6-11,16-17,19,27,32,35H,5,12-15,18H2,1-4H3
InChIKeyMCMNMLLUBQRLQL-UHFFFAOYSA-N
XLogP6.25
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[2-(2-ethylphenyl)-4-fluoroanilino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 3-[5-[2-(2-ethylphenyl)-4-fluoroanilino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 175715119) is tert-butyl 3-[5-[2-(2-ethylphenyl)-4-fluoroanilino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-[2-(2-ethylphenyl)-4-fluoroanilino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 3-[5-[2-(2-ethylphenyl)-4-fluoroanilino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is CCc1ccccc1-c1cc(F)ccc1Nc1cncnc1C1N(C(=O)OC(C)(C)C)CC12CCNCC2.
What is the InChIKey of tert-butyl 3-[5-[2-(2-ethylphenyl)-4-fluoroanilino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is MCMNMLLUBQRLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN5O2/c1-5-20-8-6-7-9-22(20)23-16-21(31)10-11-24(23)35-25-17-33-19-34-26(25)27-30(12-14-32-15-13-30)18-36(27)28(37)38-29(2,3)4/h6-11,16-17,19,27,32,35H,5,12-15,18H2,1-4H3.
What are the key properties of tert-butyl 3-[5-[2-(2-ethylphenyl)-4-fluoroanilino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 3-[5-[2-(2-ethylphenyl)-4-fluoroanilino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 517.65 g/mol, XLogP of 6.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[2-(2-ethylphenyl)-4-fluoroanilino]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 175715119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).