[(3S)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-1-tert-butylpiperidin-1-ium-3-yl]carbamic acid

C21H26FN6O2+ — CID 67412381

IUPAC[(3S)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-1-tert-butylpiperidin-1-ium-3-yl]carbamic acid
SMILESCC(C)(C)[N+]1(c2cc(-c3ccc(C#N)c(F)c3)nc(N)n2)CCC[C@H](NC(=O)O)C1
InChIInChI=1S/C21H25FN6O2/c1-21(2,3)28(8-4-5-15(12-28)25-20(29)30)18-10-17(26-19(24)27-18)13-6-7-14(11-23)16(22)9-13/h6-7,9-10,15,25H,4-5,8,12H2,1-3H3,(H2-,24,26,27,29,30)/p+1/t15-,28?/m0/s1
InChIKeyCXFQZMUVSQODFC-GKIKDSKJSA-O
MW413.48 g/mol
LogP3.27
Rot. Bonds3

About [(3S)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-1-tert-butylpiperidin-1-ium-3-yl]carbamic acid

[(3S)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-1-tert-butylpiperidin-1-ium-3-yl]carbamic acid (PubChem CID 67412381) has the molecular formula C21H26FN6O2+ and a molecular weight of 413.48 g/mol. Its IUPAC name is [(3S)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-1-tert-butylpiperidin-1-ium-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-1-tert-butylpiperidin-1-ium-3-yl]carbamic acid
PubChem CID67412381
Molecular FormulaC21H26FN6O2+
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name[(3S)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-1-tert-butylpiperidin-1-ium-3-yl]carbamic acid
SMILESCC(C)(C)[N+]1(c2cc(-c3ccc(C#N)c(F)c3)nc(N)n2)CCC[C@H](NC(=O)O)C1
InChIInChI=1S/C21H25FN6O2/c1-21(2,3)28(8-4-5-15(12-28)25-20(29)30)18-10-17(26-19(24)27-18)13-6-7-14(11-23)16(22)9-13/h6-7,9-10,15,25H,4-5,8,12H2,1-3H3,(H2-,24,26,27,29,30)/p+1/t15-,28?/m0/s1
InChIKeyCXFQZMUVSQODFC-GKIKDSKJSA-O
XLogP3.27
TPSA124.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-1-tert-butylpiperidin-1-ium-3-yl]carbamic acid?
The IUPAC name of [(3S)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-1-tert-butylpiperidin-1-ium-3-yl]carbamic acid (CID 67412381) is [(3S)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-1-tert-butylpiperidin-1-ium-3-yl]carbamic acid.
What is the SMILES notation for [(3S)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-1-tert-butylpiperidin-1-ium-3-yl]carbamic acid?
The canonical SMILES for [(3S)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-1-tert-butylpiperidin-1-ium-3-yl]carbamic acid is CC(C)(C)[N+]1(c2cc(-c3ccc(C#N)c(F)c3)nc(N)n2)CCC[C@H](NC(=O)O)C1.
What is the InChIKey of [(3S)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-1-tert-butylpiperidin-1-ium-3-yl]carbamic acid?
The InChIKey is CXFQZMUVSQODFC-GKIKDSKJSA-O. The full InChI is InChI=1S/C21H25FN6O2/c1-21(2,3)28(8-4-5-15(12-28)25-20(29)30)18-10-17(26-19(24)27-18)13-6-7-14(11-23)16(22)9-13/h6-7,9-10,15,25H,4-5,8,12H2,1-3H3,(H2-,24,26,27,29,30)/p+1/t15-,28?/m0/s1.
What are the key properties of [(3S)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-1-tert-butylpiperidin-1-ium-3-yl]carbamic acid?
[(3S)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-1-tert-butylpiperidin-1-ium-3-yl]carbamic acid has a molecular weight of 413.48 g/mol, XLogP of 3.27, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[2-amino-6-(4-cyano-3-fluorophenyl)pyrimidin-4-yl]-1-tert-butylpiperidin-1-ium-3-yl]carbamic acid is sourced from PubChem (CID 67412381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).