2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-[2-(2-hydroxyethyl)indazol-5-yl]-3-methylpyrimidin-4-one

C28H30FN7O2 — CID 123323829

IUPAC2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-[2-(2-hydroxyethyl)indazol-5-yl]-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(N(C)C)CC3)n(C)c(=O)c2-c2ccc3nn(CCO)cc3c2)cc1F
InChIInChI=1S/C28H30FN7O2/c1-30-24-8-6-19(16-22(24)29)26-25(18-5-7-23-20(15-18)17-36(32-23)13-14-37)27(38)34(4)28(31-26)35-11-9-21(10-12-35)33(2)3/h5-8,15-17,21,37H,9-14H2,2-4H3
InChIKeyMGXXXIXXJXEFFG-UHFFFAOYSA-N
MW515.59 g/mol
LogP3.68
Rot. Bonds6

About 2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-[2-(2-hydroxyethyl)indazol-5-yl]-3-methylpyrimidin-4-one

2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-[2-(2-hydroxyethyl)indazol-5-yl]-3-methylpyrimidin-4-one (PubChem CID 123323829) has the molecular formula C28H30FN7O2 and a molecular weight of 515.59 g/mol. Its IUPAC name is 2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-[2-(2-hydroxyethyl)indazol-5-yl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-[2-(2-hydroxyethyl)indazol-5-yl]-3-methylpyrimidin-4-one
PubChem CID123323829
Molecular FormulaC28H30FN7O2
Molecular Weight515.59 g/mol
Exact Mass515.24
IUPAC Name2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-[2-(2-hydroxyethyl)indazol-5-yl]-3-methylpyrimidin-4-one
SMILES[C-]#[N+]c1ccc(-c2nc(N3CCC(N(C)C)CC3)n(C)c(=O)c2-c2ccc3nn(CCO)cc3c2)cc1F
InChIInChI=1S/C28H30FN7O2/c1-30-24-8-6-19(16-22(24)29)26-25(18-5-7-23-20(15-18)17-36(32-23)13-14-37)27(38)34(4)28(31-26)35-11-9-21(10-12-35)33(2)3/h5-8,15-17,21,37H,9-14H2,2-4H3
InChIKeyMGXXXIXXJXEFFG-UHFFFAOYSA-N
XLogP3.68
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-[2-(2-hydroxyethyl)indazol-5-yl]-3-methylpyrimidin-4-one?
The IUPAC name of 2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-[2-(2-hydroxyethyl)indazol-5-yl]-3-methylpyrimidin-4-one (CID 123323829) is 2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-[2-(2-hydroxyethyl)indazol-5-yl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-[2-(2-hydroxyethyl)indazol-5-yl]-3-methylpyrimidin-4-one?
The canonical SMILES for 2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-[2-(2-hydroxyethyl)indazol-5-yl]-3-methylpyrimidin-4-one is [C-]#[N+]c1ccc(-c2nc(N3CCC(N(C)C)CC3)n(C)c(=O)c2-c2ccc3nn(CCO)cc3c2)cc1F.
What is the InChIKey of 2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-[2-(2-hydroxyethyl)indazol-5-yl]-3-methylpyrimidin-4-one?
The InChIKey is MGXXXIXXJXEFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O2/c1-30-24-8-6-19(16-22(24)29)26-25(18-5-7-23-20(15-18)17-36(32-23)13-14-37)27(38)34(4)28(31-26)35-11-9-21(10-12-35)33(2)3/h5-8,15-17,21,37H,9-14H2,2-4H3.
What are the key properties of 2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-[2-(2-hydroxyethyl)indazol-5-yl]-3-methylpyrimidin-4-one?
2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-[2-(2-hydroxyethyl)indazol-5-yl]-3-methylpyrimidin-4-one has a molecular weight of 515.59 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)piperidin-1-yl]-6-(3-fluoro-4-isocyanophenyl)-5-[2-(2-hydroxyethyl)indazol-5-yl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 123323829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).