4-(4-fluorophenyl)-1-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-2,2-di(piperidin-4-yl)pyrazol-2-ium-3-one

C32H39FN7O+ — CID 23449901

IUPAC4-(4-fluorophenyl)-1-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-2,2-di(piperidin-4-yl)pyrazol-2-ium-3-one
SMILESCC(Nc1nccc(C2=C(c3ccc(F)cc3)C(=O)[N+](C3CCNCC3)(C3CCNCC3)N2C)n1)c1ccccc1
InChIInChI=1S/C32H39FN7O/c1-22(23-6-4-3-5-7-23)37-32-36-21-16-28(38-32)30-29(24-8-10-25(33)11-9-24)31(41)40(39(30)2,26-12-17-34-18-13-26)27-14-19-35-20-15-27/h3-11,16,21-22,26-27,34-35H,12-15,17-20H2,1-2H3,(H,36,37,38)/q+1
InChIKeyGNTXMLWXVCKWMI-UHFFFAOYSA-N
MW556.71 g/mol
LogP4.36
Rot. Bonds7

About 4-(4-fluorophenyl)-1-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-2,2-di(piperidin-4-yl)pyrazol-2-ium-3-one

4-(4-fluorophenyl)-1-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-2,2-di(piperidin-4-yl)pyrazol-2-ium-3-one (PubChem CID 23449901) has the molecular formula C32H39FN7O+ and a molecular weight of 556.71 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-2,2-di(piperidin-4-yl)pyrazol-2-ium-3-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-2,2-di(piperidin-4-yl)pyrazol-2-ium-3-one
PubChem CID23449901
Molecular FormulaC32H39FN7O+
Molecular Weight556.71 g/mol
Exact Mass556.32
IUPAC Name4-(4-fluorophenyl)-1-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-2,2-di(piperidin-4-yl)pyrazol-2-ium-3-one
SMILESCC(Nc1nccc(C2=C(c3ccc(F)cc3)C(=O)[N+](C3CCNCC3)(C3CCNCC3)N2C)n1)c1ccccc1
InChIInChI=1S/C32H39FN7O/c1-22(23-6-4-3-5-7-23)37-32-36-21-16-28(38-32)30-29(24-8-10-25(33)11-9-24)31(41)40(39(30)2,26-12-17-34-18-13-26)27-14-19-35-20-15-27/h3-11,16,21-22,26-27,34-35H,12-15,17-20H2,1-2H3,(H,36,37,38)/q+1
InChIKeyGNTXMLWXVCKWMI-UHFFFAOYSA-N
XLogP4.36
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.71
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-(4-fluorophenyl)-1-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-2,2-di(piperidin-4-yl)pyrazol-2-ium-3-one?
The IUPAC name of 4-(4-fluorophenyl)-1-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-2,2-di(piperidin-4-yl)pyrazol-2-ium-3-one (CID 23449901) is 4-(4-fluorophenyl)-1-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-2,2-di(piperidin-4-yl)pyrazol-2-ium-3-one.
What is the SMILES notation for 4-(4-fluorophenyl)-1-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-2,2-di(piperidin-4-yl)pyrazol-2-ium-3-one?
The canonical SMILES for 4-(4-fluorophenyl)-1-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-2,2-di(piperidin-4-yl)pyrazol-2-ium-3-one is CC(Nc1nccc(C2=C(c3ccc(F)cc3)C(=O)[N+](C3CCNCC3)(C3CCNCC3)N2C)n1)c1ccccc1.
What is the InChIKey of 4-(4-fluorophenyl)-1-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-2,2-di(piperidin-4-yl)pyrazol-2-ium-3-one?
The InChIKey is GNTXMLWXVCKWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN7O/c1-22(23-6-4-3-5-7-23)37-32-36-21-16-28(38-32)30-29(24-8-10-25(33)11-9-24)31(41)40(39(30)2,26-12-17-34-18-13-26)27-14-19-35-20-15-27/h3-11,16,21-22,26-27,34-35H,12-15,17-20H2,1-2H3,(H,36,37,38)/q+1.
What are the key properties of 4-(4-fluorophenyl)-1-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-2,2-di(piperidin-4-yl)pyrazol-2-ium-3-one?
4-(4-fluorophenyl)-1-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-2,2-di(piperidin-4-yl)pyrazol-2-ium-3-one has a molecular weight of 556.71 g/mol, XLogP of 4.36, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-2,2-di(piperidin-4-yl)pyrazol-2-ium-3-one is sourced from PubChem (CID 23449901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).