[4-[2-(dimethylamino)-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone

C22H25FN6O — CID 95836618

IUPAC[4-[2-(dimethylamino)-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCN(C)c1ncc(-c2ccccc2F)c(C2CCN(C(=O)c3ccnn3C)CC2)n1
InChIInChI=1S/C22H25FN6O/c1-27(2)22-24-14-17(16-6-4-5-7-18(16)23)20(26-22)15-9-12-29(13-10-15)21(30)19-8-11-25-28(19)3/h4-8,11,14-15H,9-10,12-13H2,1-3H3
InChIKeyYYPNHMGMCHHPLM-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.10
Rot. Bonds4

About [4-[2-(dimethylamino)-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone

[4-[2-(dimethylamino)-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone (PubChem CID 95836618) has the molecular formula C22H25FN6O and a molecular weight of 408.48 g/mol. Its IUPAC name is [4-[2-(dimethylamino)-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[2-(dimethylamino)-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
PubChem CID95836618
Molecular FormulaC22H25FN6O
Molecular Weight408.48 g/mol
Exact Mass408.21
IUPAC Name[4-[2-(dimethylamino)-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
SMILESCN(C)c1ncc(-c2ccccc2F)c(C2CCN(C(=O)c3ccnn3C)CC2)n1
InChIInChI=1S/C22H25FN6O/c1-27(2)22-24-14-17(16-6-4-5-7-18(16)23)20(26-22)15-9-12-29(13-10-15)21(30)19-8-11-25-28(19)3/h4-8,11,14-15H,9-10,12-13H2,1-3H3
InChIKeyYYPNHMGMCHHPLM-UHFFFAOYSA-N
XLogP3.10
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(dimethylamino)-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The IUPAC name of [4-[2-(dimethylamino)-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone (CID 95836618) is [4-[2-(dimethylamino)-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [4-[2-(dimethylamino)-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The canonical SMILES for [4-[2-(dimethylamino)-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone is CN(C)c1ncc(-c2ccccc2F)c(C2CCN(C(=O)c3ccnn3C)CC2)n1.
What is the InChIKey of [4-[2-(dimethylamino)-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
The InChIKey is YYPNHMGMCHHPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O/c1-27(2)22-24-14-17(16-6-4-5-7-18(16)23)20(26-22)15-9-12-29(13-10-15)21(30)19-8-11-25-28(19)3/h4-8,11,14-15H,9-10,12-13H2,1-3H3.
What are the key properties of [4-[2-(dimethylamino)-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone?
[4-[2-(dimethylamino)-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone has a molecular weight of 408.48 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dimethylamino)-5-(2-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 95836618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).