4-[2-[4-(dimethylamino)piperidin-1-yl]-5-(1H-indazol-6-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

C26H26FN7O — CID 118483078

IUPAC4-[2-[4-(dimethylamino)piperidin-1-yl]-5-(1H-indazol-6-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCN(C)C1CCN(c2nc(-c3ccc(C#N)c(F)c3)c(-c3ccc4cn[nH]c4c3)c(=O)n2C)CC1
InChIInChI=1S/C26H26FN7O/c1-32(2)20-8-10-34(11-9-20)26-30-24(17-5-6-18(14-28)21(27)12-17)23(25(35)33(26)3)16-4-7-19-15-29-31-22(19)13-16/h4-7,12-13,15,20H,8-11H2,1-3H3,(H,29,31)
InChIKeyOIWUXBKARDQFKK-UHFFFAOYSA-N
MW471.54 g/mol
LogP3.53
Rot. Bonds4

About 4-[2-[4-(dimethylamino)piperidin-1-yl]-5-(1H-indazol-6-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile

4-[2-[4-(dimethylamino)piperidin-1-yl]-5-(1H-indazol-6-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 118483078) has the molecular formula C26H26FN7O and a molecular weight of 471.54 g/mol. Its IUPAC name is 4-[2-[4-(dimethylamino)piperidin-1-yl]-5-(1H-indazol-6-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[4-(dimethylamino)piperidin-1-yl]-5-(1H-indazol-6-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID118483078
Molecular FormulaC26H26FN7O
Molecular Weight471.54 g/mol
Exact Mass471.22
IUPAC Name4-[2-[4-(dimethylamino)piperidin-1-yl]-5-(1H-indazol-6-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCN(C)C1CCN(c2nc(-c3ccc(C#N)c(F)c3)c(-c3ccc4cn[nH]c4c3)c(=O)n2C)CC1
InChIInChI=1S/C26H26FN7O/c1-32(2)20-8-10-34(11-9-20)26-30-24(17-5-6-18(14-28)21(27)12-17)23(25(35)33(26)3)16-4-7-19-15-29-31-22(19)13-16/h4-7,12-13,15,20H,8-11H2,1-3H3,(H,29,31)
InChIKeyOIWUXBKARDQFKK-UHFFFAOYSA-N
XLogP3.53
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(dimethylamino)piperidin-1-yl]-5-(1H-indazol-6-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[2-[4-(dimethylamino)piperidin-1-yl]-5-(1H-indazol-6-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile (CID 118483078) is 4-[2-[4-(dimethylamino)piperidin-1-yl]-5-(1H-indazol-6-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[2-[4-(dimethylamino)piperidin-1-yl]-5-(1H-indazol-6-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[2-[4-(dimethylamino)piperidin-1-yl]-5-(1H-indazol-6-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is CN(C)C1CCN(c2nc(-c3ccc(C#N)c(F)c3)c(-c3ccc4cn[nH]c4c3)c(=O)n2C)CC1.
What is the InChIKey of 4-[2-[4-(dimethylamino)piperidin-1-yl]-5-(1H-indazol-6-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is OIWUXBKARDQFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O/c1-32(2)20-8-10-34(11-9-20)26-30-24(17-5-6-18(14-28)21(27)12-17)23(25(35)33(26)3)16-4-7-19-15-29-31-22(19)13-16/h4-7,12-13,15,20H,8-11H2,1-3H3,(H,29,31).
What are the key properties of 4-[2-[4-(dimethylamino)piperidin-1-yl]-5-(1H-indazol-6-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile?
4-[2-[4-(dimethylamino)piperidin-1-yl]-5-(1H-indazol-6-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 471.54 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(dimethylamino)piperidin-1-yl]-5-(1H-indazol-6-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 118483078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).