tert-butyl 3-[[2-(5-amino-2-methylphenyl)-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate

C25H31FN6O4 — CID 71538095

IUPACtert-butyl 3-[[2-(5-amino-2-methylphenyl)-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
SMILESCc1ccc(N)cc1-c1ncc(F)c(N(C(=O)OC(C)(C)C)c2cc(C)n(C(=O)OC(C)(C)C)n2)n1
InChIInChI=1S/C25H31FN6O4/c1-14-9-10-16(27)12-17(14)20-28-13-18(26)21(29-20)31(22(33)35-24(3,4)5)19-11-15(2)32(30-19)23(34)36-25(6,7)8/h9-13H,27H2,1-8H3
InChIKeyMYWPSRLIVXTAEF-UHFFFAOYSA-N
MW498.56 g/mol
LogP5.53
Rot. Bonds3

About tert-butyl 3-[[2-(5-amino-2-methylphenyl)-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate

tert-butyl 3-[[2-(5-amino-2-methylphenyl)-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate (PubChem CID 71538095) has the molecular formula C25H31FN6O4 and a molecular weight of 498.56 g/mol. Its IUPAC name is tert-butyl 3-[[2-(5-amino-2-methylphenyl)-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-(5-amino-2-methylphenyl)-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
PubChem CID71538095
Molecular FormulaC25H31FN6O4
Molecular Weight498.56 g/mol
Exact Mass498.24
IUPAC Nametert-butyl 3-[[2-(5-amino-2-methylphenyl)-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate
SMILESCc1ccc(N)cc1-c1ncc(F)c(N(C(=O)OC(C)(C)C)c2cc(C)n(C(=O)OC(C)(C)C)n2)n1
InChIInChI=1S/C25H31FN6O4/c1-14-9-10-16(27)12-17(14)20-28-13-18(26)21(29-20)31(22(33)35-24(3,4)5)19-11-15(2)32(30-19)23(34)36-25(6,7)8/h9-13H,27H2,1-8H3
InChIKeyMYWPSRLIVXTAEF-UHFFFAOYSA-N
XLogP5.53
TPSA125.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(5-amino-2-methylphenyl)-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-(5-amino-2-methylphenyl)-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate (CID 71538095) is tert-butyl 3-[[2-(5-amino-2-methylphenyl)-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-(5-amino-2-methylphenyl)-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-(5-amino-2-methylphenyl)-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate is Cc1ccc(N)cc1-c1ncc(F)c(N(C(=O)OC(C)(C)C)c2cc(C)n(C(=O)OC(C)(C)C)n2)n1.
What is the InChIKey of tert-butyl 3-[[2-(5-amino-2-methylphenyl)-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate?
The InChIKey is MYWPSRLIVXTAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O4/c1-14-9-10-16(27)12-17(14)20-28-13-18(26)21(29-20)31(22(33)35-24(3,4)5)19-11-15(2)32(30-19)23(34)36-25(6,7)8/h9-13H,27H2,1-8H3.
What are the key properties of tert-butyl 3-[[2-(5-amino-2-methylphenyl)-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate?
tert-butyl 3-[[2-(5-amino-2-methylphenyl)-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate has a molecular weight of 498.56 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-(5-amino-2-methylphenyl)-5-fluoropyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylpyrazole-1-carboxylate is sourced from PubChem (CID 71538095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).