1-[3-[4-[(1-acetylpiperidin-3-yl)amino]-6-(3-fluoroanilino)pyrimidin-2-yl]piperidin-1-yl]ethanone

C24H31FN6O2 — CID 167370371

IUPAC1-[3-[4-[(1-acetylpiperidin-3-yl)amino]-6-(3-fluoroanilino)pyrimidin-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(Nc2cc(Nc3cccc(F)c3)nc(C3CCCN(C(C)=O)C3)n2)C1
InChIInChI=1S/C24H31FN6O2/c1-16(32)30-10-4-6-18(14-30)24-28-22(26-20-8-3-7-19(25)12-20)13-23(29-24)27-21-9-5-11-31(15-21)17(2)33/h3,7-8,12-13,18,21H,4-6,9-11,14-15H2,1-2H3,(H2,26,27,28,29)
InChIKeyHJFXYNPXKQCMCP-UHFFFAOYSA-N
MW454.55 g/mol
LogP3.51
Rot. Bonds5

About 1-[3-[4-[(1-acetylpiperidin-3-yl)amino]-6-(3-fluoroanilino)pyrimidin-2-yl]piperidin-1-yl]ethanone

1-[3-[4-[(1-acetylpiperidin-3-yl)amino]-6-(3-fluoroanilino)pyrimidin-2-yl]piperidin-1-yl]ethanone (PubChem CID 167370371) has the molecular formula C24H31FN6O2 and a molecular weight of 454.55 g/mol. Its IUPAC name is 1-[3-[4-[(1-acetylpiperidin-3-yl)amino]-6-(3-fluoroanilino)pyrimidin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-[(1-acetylpiperidin-3-yl)amino]-6-(3-fluoroanilino)pyrimidin-2-yl]piperidin-1-yl]ethanone
PubChem CID167370371
Molecular FormulaC24H31FN6O2
Molecular Weight454.55 g/mol
Exact Mass454.25
IUPAC Name1-[3-[4-[(1-acetylpiperidin-3-yl)amino]-6-(3-fluoroanilino)pyrimidin-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(Nc2cc(Nc3cccc(F)c3)nc(C3CCCN(C(C)=O)C3)n2)C1
InChIInChI=1S/C24H31FN6O2/c1-16(32)30-10-4-6-18(14-30)24-28-22(26-20-8-3-7-19(25)12-20)13-23(29-24)27-21-9-5-11-31(15-21)17(2)33/h3,7-8,12-13,18,21H,4-6,9-11,14-15H2,1-2H3,(H2,26,27,28,29)
InChIKeyHJFXYNPXKQCMCP-UHFFFAOYSA-N
XLogP3.51
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-[4-[(1-acetylpiperidin-3-yl)amino]-6-(3-fluoroanilino)pyrimidin-2-yl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[3-[4-(3-fluoroanilino)-6-(6-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 167370358
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
1-[3-[4-[2-[[3-[[2-(1-acetylpiperidin-3-yl)-6-chloropyrimidin-4-yl]amino]-5-fluorophenyl]methyl-dimethylsilyl]ethynyl]-6-(3-fluoroanilino)pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 174044064
4-N-cyclopentyl-6-N-(3-fluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112868750
1-[3-[4-(1,3-benzothiazol-5-yl)-6-(3-fluoroanilino)pyrimidin-2-yl]piperidin-1-yl]propan-1-one
CID 167370341
6-[(3S)-1-acetylpiperidin-3-yl]-N-(3-fluorophenyl)pyridine-3-carboxamide
CID 95825978
(3S)-1-acetyl-N-(3-fluorophenyl)piperidine-3-carboxamide
CID 9068167
ethyl 4-[[6-(3-fluoroanilino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112875235
1-[(3R)-3-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]-3-methoxypropan-1-one
CID 92610994
N-[4-[(3R)-3-(3-fluoroanilino)piperidine-1-carbonyl]phenyl]acetamide
CID 25380229
[(3R)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 92568854

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(1-acetylpiperidin-3-yl)amino]-6-(3-fluoroanilino)pyrimidin-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[3-[4-[(1-acetylpiperidin-3-yl)amino]-6-(3-fluoroanilino)pyrimidin-2-yl]piperidin-1-yl]ethanone (CID 167370371) is 1-[3-[4-[(1-acetylpiperidin-3-yl)amino]-6-(3-fluoroanilino)pyrimidin-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[4-[(1-acetylpiperidin-3-yl)amino]-6-(3-fluoroanilino)pyrimidin-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[4-[(1-acetylpiperidin-3-yl)amino]-6-(3-fluoroanilino)pyrimidin-2-yl]piperidin-1-yl]ethanone is CC(=O)N1CCCC(Nc2cc(Nc3cccc(F)c3)nc(C3CCCN(C(C)=O)C3)n2)C1.
What is the InChIKey of 1-[3-[4-[(1-acetylpiperidin-3-yl)amino]-6-(3-fluoroanilino)pyrimidin-2-yl]piperidin-1-yl]ethanone?
The InChIKey is HJFXYNPXKQCMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6O2/c1-16(32)30-10-4-6-18(14-30)24-28-22(26-20-8-3-7-19(25)12-20)13-23(29-24)27-21-9-5-11-31(15-21)17(2)33/h3,7-8,12-13,18,21H,4-6,9-11,14-15H2,1-2H3,(H2,26,27,28,29).
What are the key properties of 1-[3-[4-[(1-acetylpiperidin-3-yl)amino]-6-(3-fluoroanilino)pyrimidin-2-yl]piperidin-1-yl]ethanone?
1-[3-[4-[(1-acetylpiperidin-3-yl)amino]-6-(3-fluoroanilino)pyrimidin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 454.55 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(1-acetylpiperidin-3-yl)amino]-6-(3-fluoroanilino)pyrimidin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 167370371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).