1-[(2R)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one

C22H22FN5O — CID 92585248

IUPAC1-[(2R)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@@H]1c1nc(Nc2cccc(F)c2)cc(-c2ccncc2)n1
InChIInChI=1S/C22H22FN5O/c1-2-21(29)28-12-4-7-19(28)22-26-18(15-8-10-24-11-9-15)14-20(27-22)25-17-6-3-5-16(23)13-17/h3,5-6,8-11,13-14,19H,2,4,7,12H2,1H3,(H,25,26,27)/t19-/m1/s1
InChIKeyKQHQBOLAINMRJG-LJQANCHMSA-N
MW391.45 g/mol
LogP4.49
Rot. Bonds5

About 1-[(2R)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one

1-[(2R)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 92585248) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is 1-[(2R)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID92585248
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC Name1-[(2R)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC[C@@H]1c1nc(Nc2cccc(F)c2)cc(-c2ccncc2)n1
InChIInChI=1S/C22H22FN5O/c1-2-21(29)28-12-4-7-19(28)22-26-18(15-8-10-24-11-9-15)14-20(27-22)25-17-6-3-5-16(23)13-17/h3,5-6,8-11,13-14,19H,2,4,7,12H2,1H3,(H,25,26,27)/t19-/m1/s1
InChIKeyKQHQBOLAINMRJG-LJQANCHMSA-N
XLogP4.49
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 110240182
1-[2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]piperidin-1-yl]propan-1-one
CID 110240146
cyclopropyl-[(2S)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 92568798
cyclopentyl-[(2S)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 92568808
1-[(2R)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 92551731
[(2S)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 92568816
[2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-(oxan-2-yl)methanone
CID 110240224
1-[(2S)-2-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]butan-1-one
CID 92586514
1-[2-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]butan-1-one
CID 110240135
N-[2-[3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 110240112
1-[(3S)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 92552975
2-cyclopentyl-1-[(3R)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 92568850

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(2R)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one (CID 92585248) is 1-[(2R)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(2R)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(2R)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CCC[C@@H]1c1nc(Nc2cccc(F)c2)cc(-c2ccncc2)n1.
What is the InChIKey of 1-[(2R)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is KQHQBOLAINMRJG-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22FN5O/c1-2-21(29)28-12-4-7-19(28)22-26-18(15-8-10-24-11-9-15)14-20(27-22)25-17-6-3-5-16(23)13-17/h3,5-6,8-11,13-14,19H,2,4,7,12H2,1H3,(H,25,26,27)/t19-/m1/s1.
What are the key properties of 1-[(2R)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one?
1-[(2R)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 391.45 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 92585248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).