[3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-3-ylmethanone

C25H21FN6O — CID 110240239

IUPAC[3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCC(c2nc(Nc3cccc(F)c3)cc(-c3ccncc3)n2)C1
InChIInChI=1S/C25H21FN6O/c26-20-4-1-5-21(13-20)29-23-14-22(17-6-10-27-11-7-17)30-24(31-23)19-8-12-32(16-19)25(33)18-3-2-9-28-15-18/h1-7,9-11,13-15,19H,8,12,16H2,(H,29,30,31)
InChIKeyVHTSSNIDVLBXAB-UHFFFAOYSA-N
MW440.48 g/mol
LogP4.45
Rot. Bonds5

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

[3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-3-ylmethanone (PubChem CID 110240239) has the molecular formula C25H21FN6O and a molecular weight of 440.48 g/mol. Its IUPAC name is [3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
PubChem CID110240239
Molecular FormulaC25H21FN6O
Molecular Weight440.48 g/mol
Exact Mass440.18
IUPAC Name[3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1CCC(c2nc(Nc3cccc(F)c3)cc(-c3ccncc3)n2)C1
InChIInChI=1S/C25H21FN6O/c26-20-4-1-5-21(13-20)29-23-14-22(17-6-10-27-11-7-17)30-24(31-23)19-8-12-32(16-19)25(33)18-3-2-9-28-15-18/h1-7,9-11,13-15,19H,8,12,16H2,(H,29,30,31)
InChIKeyVHTSSNIDVLBXAB-UHFFFAOYSA-N
XLogP4.45
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 92568854
[3-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 110240084
2-cyclopentyl-1-[(3R)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 92568850
(5R)-5-[(3S)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 92568833
1-[(3S)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 92552975
1-[(3S)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-3-methoxypropan-1-one
CID 92610942
[4-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 110240052
N-[2-[3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]piperidin-1-yl]-2-oxoethyl]acetamide
CID 110240112
[4-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 92575277
cyclopropyl-[(2S)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]methanone
CID 92568798
1-[(3R)-3-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]-3-methoxypropan-1-one
CID 92610994
[(2S)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 92568816

Frequently Asked Questions

What is the IUPAC name of [3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-3-ylmethanone (CID 110240239) is [3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1CCC(c2nc(Nc3cccc(F)c3)cc(-c3ccncc3)n2)C1.
What is the InChIKey of [3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-3-ylmethanone?
The InChIKey is VHTSSNIDVLBXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O/c26-20-4-1-5-21(13-20)29-23-14-22(17-6-10-27-11-7-17)30-24(31-23)19-8-12-32(16-19)25(33)18-3-2-9-28-15-18/h1-7,9-11,13-15,19H,8,12,16H2,(H,29,30,31).
What are the key properties of [3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-3-ylmethanone?
[3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-3-ylmethanone has a molecular weight of 440.48 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 110240239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).