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

C39H43ClF2N8O2Si — CID 174044064

IUPAC1-[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
SMILESCC(=O)N1CCCC(c2nc(Cl)cc(Nc3cc(F)cc(C[Si](C)(C)C#Cc4cc(Nc5cccc(F)c5)nc(C5CCCN(C(C)=O)C5)n4)c3)n2)C1
InChIInChI=1S/C39H43ClF2N8O2Si/c1-25(51)49-13-6-8-28(22-49)38-45-33(20-36(47-38)43-32-11-5-10-30(41)18-32)12-15-53(3,4)24-27-16-31(42)19-34(17-27)44-37-21-35(40)46-39(48-37)29-9-7-14-50(23-29)26(2)52/h5,10-11,16-21,28-29H,6-9,13-14,22-24H2,1-4H3,(H,43,45,47)(H,44,46,48)
InChIKeyGKVYRICEWYMNNI-UHFFFAOYSA-N
MW757.36 g/mol
LogP7.52
Rot. Bonds8

About 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

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 (PubChem CID 174044064) has the molecular formula C39H43ClF2N8O2Si and a molecular weight of 757.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID174044064
Molecular FormulaC39H43ClF2N8O2Si
Molecular Weight757.36 g/mol
Exact Mass756.29
IUPAC Name1-[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
SMILESCC(=O)N1CCCC(c2nc(Cl)cc(Nc3cc(F)cc(C[Si](C)(C)C#Cc4cc(Nc5cccc(F)c5)nc(C5CCCN(C(C)=O)C5)n4)c3)n2)C1
InChIInChI=1S/C39H43ClF2N8O2Si/c1-25(51)49-13-6-8-28(22-49)38-45-33(20-36(47-38)43-32-11-5-10-30(41)18-32)12-15-53(3,4)24-27-16-31(42)19-34(17-27)44-37-21-35(40)46-39(48-37)29-9-7-14-50(23-29)26(2)52/h5,10-11,16-21,28-29H,6-9,13-14,22-24H2,1-4H3,(H,43,45,47)(H,44,46,48)
InChIKeyGKVYRICEWYMNNI-UHFFFAOYSA-N
XLogP7.52
TPSA116.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.36
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

1-[3-[4-[(1-acetylpiperidin-3-yl)amino]-6-(3-fluoroanilino)pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 167370371
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-(1,3-benzothiazol-5-yl)-6-(3-fluoroanilino)pyrimidin-2-yl]piperidin-1-yl]propan-1-one
CID 167370341
1-[(3R)-3-[4-(3-fluoroanilino)-6-pyridin-3-ylpyrimidin-2-yl]piperidin-1-yl]-3-methoxypropan-1-one
CID 92610994
1-[(3R)-3-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 100688666
(3S)-1-acetyl-N-(3-fluorophenyl)piperidine-3-carboxamide
CID 9068167
[(3R)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 92568854
6-[(3S)-1-acetylpiperidin-3-yl]-N-(3-fluorophenyl)pyridine-3-carboxamide
CID 95825978
1-[(3S)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-3-methoxypropan-1-one
CID 92610942
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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCCC(c2nc(Cl)cc(Nc3cc(F)cc(C[Si](C)(C)C#Cc4cc(Nc5cccc(F)c5)nc(C5CCCN(C(C)=O)C5)n4)c3)n2)C1.
What is the InChIKey of 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?
The InChIKey is GKVYRICEWYMNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43ClF2N8O2Si/c1-25(51)49-13-6-8-28(22-49)38-45-33(20-36(47-38)43-32-11-5-10-30(41)18-32)12-15-53(3,4)24-27-16-31(42)19-34(17-27)44-37-21-35(40)46-39(48-37)29-9-7-14-50(23-29)26(2)52/h5,10-11,16-21,28-29H,6-9,13-14,22-24H2,1-4H3,(H,43,45,47)(H,44,46,48).
What are the key properties of 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?
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 has a molecular weight of 757.36 g/mol, XLogP of 7.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174044064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).