1-[(2S)-2-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone

C23H28N6O — CID 92618118

IUPAC1-[(2S)-2-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone
SMILESCN(C)c1ncc(-c2cnn(C)c2)c([C@@H]2CCCCN2C(=O)Cc2ccccc2)n1
InChIInChI=1S/C23H28N6O/c1-27(2)23-24-15-19(18-14-25-28(3)16-18)22(26-23)20-11-7-8-12-29(20)21(30)13-17-9-5-4-6-10-17/h4-6,9-10,14-16,20H,7-8,11-13H2,1-3H3/t20-/m0/s1
InChIKeyFASNDHULJGYWGN-FQEVSTJZSA-N
MW404.52 g/mol
LogP3.24
Rot. Bonds5

About 1-[(2S)-2-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone

1-[(2S)-2-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone (PubChem CID 92618118) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is 1-[(2S)-2-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(2S)-2-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone
PubChem CID92618118
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name1-[(2S)-2-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone
SMILESCN(C)c1ncc(-c2cnn(C)c2)c([C@@H]2CCCCN2C(=O)Cc2ccccc2)n1
InChIInChI=1S/C23H28N6O/c1-27(2)23-24-15-19(18-14-25-28(3)16-18)22(26-23)20-11-7-8-12-29(20)21(30)13-17-9-5-4-6-10-17/h4-6,9-10,14-16,20H,7-8,11-13H2,1-3H3/t20-/m0/s1
InChIKeyFASNDHULJGYWGN-FQEVSTJZSA-N
XLogP3.24
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2R)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92607197
2-(3-chlorophenyl)-1-[(2R)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95802254
1-[2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 110218261
1-[(2S)-2-[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 95814972
1-[(2R)-2-[5-(4-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 92616091
[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 155983127
1-[(2R)-2-[2-(dimethylamino)-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 92554405
1-[(2S)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 92617728
[2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 110218333
1-[2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 110266094
1-[2-[2-(dimethylamino)-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 110266370
2-cyclopentyl-1-[(2S)-2-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 92617854

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[(2S)-2-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone (CID 92618118) is 1-[(2S)-2-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(2S)-2-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[(2S)-2-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone is CN(C)c1ncc(-c2cnn(C)c2)c([C@@H]2CCCCN2C(=O)Cc2ccccc2)n1.
What is the InChIKey of 1-[(2S)-2-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone?
The InChIKey is FASNDHULJGYWGN-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28N6O/c1-27(2)23-24-15-19(18-14-25-28(3)16-18)22(26-23)20-11-7-8-12-29(20)21(30)13-17-9-5-4-6-10-17/h4-6,9-10,14-16,20H,7-8,11-13H2,1-3H3/t20-/m0/s1.
What are the key properties of 1-[(2S)-2-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone?
1-[(2S)-2-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone has a molecular weight of 404.52 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[2-(dimethylamino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 92618118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).