1-[(3S)-3-(2,5-dipyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one

C24H27N5O — CID 51583946

IUPAC1-[(3S)-3-(2,5-dipyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC[C@H](c2nc(-c3ccncc3)ncc2-c2ccncc2)C1
InChIInChI=1S/C24H27N5O/c1-24(2,3)23(30)29-14-4-5-19(16-29)21-20(17-6-10-25-11-7-17)15-27-22(28-21)18-8-12-26-13-9-18/h6-13,15,19H,4-5,14,16H2,1-3H3/t19-/m0/s1
InChIKeyJGVOTCULOXKIJA-IBGZPJMESA-N
MW401.51 g/mol
LogP4.35
Rot. Bonds3

About 1-[(3S)-3-(2,5-dipyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one

1-[(3S)-3-(2,5-dipyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 51583946) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-[(3S)-3-(2,5-dipyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-(2,5-dipyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID51583946
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name1-[(3S)-3-(2,5-dipyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC[C@H](c2nc(-c3ccncc3)ncc2-c2ccncc2)C1
InChIInChI=1S/C24H27N5O/c1-24(2,3)23(30)29-14-4-5-19(16-29)21-20(17-6-10-25-11-7-17)15-27-22(28-21)18-8-12-26-13-9-18/h6-13,15,19H,4-5,14,16H2,1-3H3/t19-/m0/s1
InChIKeyJGVOTCULOXKIJA-IBGZPJMESA-N
XLogP4.35
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3S)-3-(2,5-dipyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

1-[4-(2,5-dipyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 46965194
1-[(3R)-3-(2-pyridin-2-yl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 51583286
cyclopentyl-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 46965157
pyridin-4-yl-[(3R)-3-(2-pyridin-2-yl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 51590860
[(3S)-3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-(2,3,6-trifluorophenyl)methanone
CID 26343730
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 45207664
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-(5-phenyl-2-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 42430527
2-methyl-1-[(3R)-3-(2-pyridin-2-yl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
CID 51584074
2-methyl-1-[3-(2-pyridin-2-yl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
CID 46965163
cyclopropyl-[(3R)-3-(5-pyridin-4-yl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 51590922
cyclopropyl-[4-(2,5-dipyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 46965192
(4-fluorophenyl)-[3-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 46965148

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(2,5-dipyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(3S)-3-(2,5-dipyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one (CID 51583946) is 1-[(3S)-3-(2,5-dipyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(3S)-3-(2,5-dipyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(3S)-3-(2,5-dipyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCC[C@H](c2nc(-c3ccncc3)ncc2-c2ccncc2)C1.
What is the InChIKey of 1-[(3S)-3-(2,5-dipyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is JGVOTCULOXKIJA-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27N5O/c1-24(2,3)23(30)29-14-4-5-19(16-29)21-20(17-6-10-25-11-7-17)15-27-22(28-21)18-8-12-26-13-9-18/h6-13,15,19H,4-5,14,16H2,1-3H3/t19-/m0/s1.
What are the key properties of 1-[(3S)-3-(2,5-dipyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one?
1-[(3S)-3-(2,5-dipyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 401.51 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(2,5-dipyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 51583946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).