8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-phenyl-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate

C36H37F3N5O4- — CID 157133160

IUPAC8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-phenyl-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
SMILESCC(C)Oc1ccc(-c2ccc([C@@H](Oc3cc(N4CCC5(CC4)CNC(C(=O)[O-])C5)nc(N)n3)C(F)(F)F)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C36H38F3N5O4/c1-22(2)47-26-11-8-23(9-12-26)25-10-13-27(28(18-25)24-6-4-3-5-7-24)32(36(37,38)39)48-31-19-30(42-34(40)43-31)44-16-14-35(15-17-44)20-29(33(45)46)41-21-35/h3-13,18-19,22,29,32,41H,14-17,20-21H2,1-2H3,(H,45,46)(H2,40,42,43)/p-1/t29?,32-/m1/s1
InChIKeyAJHQUMXTTBACCW-CUPMVOCTSA-M
MW660.72 g/mol
LogP5.56
Rot. Bonds9

About 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-phenyl-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate

8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-phenyl-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate (PubChem CID 157133160) has the molecular formula C36H37F3N5O4- and a molecular weight of 660.72 g/mol. Its IUPAC name is 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-phenyl-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Name8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-phenyl-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
PubChem CID157133160
Molecular FormulaC36H37F3N5O4-
Molecular Weight660.72 g/mol
Exact Mass660.28
IUPAC Name8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-phenyl-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
SMILESCC(C)Oc1ccc(-c2ccc([C@@H](Oc3cc(N4CCC5(CC4)CNC(C(=O)[O-])C5)nc(N)n3)C(F)(F)F)c(-c3ccccc3)c2)cc1
InChIInChI=1S/C36H38F3N5O4/c1-22(2)47-26-11-8-23(9-12-26)25-10-13-27(28(18-25)24-6-4-3-5-7-24)32(36(37,38)39)48-31-19-30(42-34(40)43-31)44-16-14-35(15-17-44)20-29(33(45)46)41-21-35/h3-13,18-19,22,29,32,41H,14-17,20-21H2,1-2H3,(H,45,46)(H2,40,42,43)/p-1/t29?,32-/m1/s1
InChIKeyAJHQUMXTTBACCW-CUPMVOCTSA-M
XLogP5.56
TPSA125.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.72
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-phenyl-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-phenyl-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
The IUPAC name of 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-phenyl-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate (CID 157133160) is 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-phenyl-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-phenyl-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-phenyl-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate is CC(C)Oc1ccc(-c2ccc([C@@H](Oc3cc(N4CCC5(CC4)CNC(C(=O)[O-])C5)nc(N)n3)C(F)(F)F)c(-c3ccccc3)c2)cc1.
What is the InChIKey of 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-phenyl-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
The InChIKey is AJHQUMXTTBACCW-CUPMVOCTSA-M. The full InChI is InChI=1S/C36H38F3N5O4/c1-22(2)47-26-11-8-23(9-12-26)25-10-13-27(28(18-25)24-6-4-3-5-7-24)32(36(37,38)39)48-31-19-30(42-34(40)43-31)44-16-14-35(15-17-44)20-29(33(45)46)41-21-35/h3-13,18-19,22,29,32,41H,14-17,20-21H2,1-2H3,(H,45,46)(H2,40,42,43)/p-1/t29?,32-/m1/s1.
What are the key properties of 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-phenyl-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-phenyl-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate has a molecular weight of 660.72 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-phenyl-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 157133160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).