2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]anilino]-1-(4-methylpiperazin-1-yl)ethanone

C25H31FN8O2 — CID 15603966

IUPAC2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]anilino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CNc2cccc(Nc3ncc(F)c(Nc4cccc(NCCO)c4)n3)c2)CC1
InChIInChI=1S/C25H31FN8O2/c1-33-9-11-34(12-10-33)23(36)17-28-19-5-3-7-21(15-19)31-25-29-16-22(26)24(32-25)30-20-6-2-4-18(14-20)27-8-13-35/h2-7,14-16,27-28,35H,8-13,17H2,1H3,(H2,29,30,31,32)
InChIKeyOARHCMNLUYTSLL-UHFFFAOYSA-N
MW494.58 g/mol
LogP2.69
Rot. Bonds10

About 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]anilino]-1-(4-methylpiperazin-1-yl)ethanone

2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]anilino]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 15603966) has the molecular formula C25H31FN8O2 and a molecular weight of 494.58 g/mol. Its IUPAC name is 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]anilino]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]anilino]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID15603966
Molecular FormulaC25H31FN8O2
Molecular Weight494.58 g/mol
Exact Mass494.26
IUPAC Name2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]anilino]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CNc2cccc(Nc3ncc(F)c(Nc4cccc(NCCO)c4)n3)c2)CC1
InChIInChI=1S/C25H31FN8O2/c1-33-9-11-34(12-10-33)23(36)17-28-19-5-3-7-21(15-19)31-25-29-16-22(26)24(32-25)30-20-6-2-4-18(14-20)27-8-13-35/h2-7,14-16,27-28,35H,8-13,17H2,1H3,(H2,29,30,31,32)
InChIKeyOARHCMNLUYTSLL-UHFFFAOYSA-N
XLogP2.69
TPSA117.68 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 52.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]anilino]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]anilino]-1-(4-methylpiperazin-1-yl)ethanone (CID 15603966) is 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]anilino]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]anilino]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]anilino]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CNc2cccc(Nc3ncc(F)c(Nc4cccc(NCCO)c4)n3)c2)CC1.
What is the InChIKey of 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]anilino]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is OARHCMNLUYTSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN8O2/c1-33-9-11-34(12-10-33)23(36)17-28-19-5-3-7-21(15-19)31-25-29-16-22(26)24(32-25)30-20-6-2-4-18(14-20)27-8-13-35/h2-7,14-16,27-28,35H,8-13,17H2,1H3,(H2,29,30,31,32).
What are the key properties of 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]anilino]-1-(4-methylpiperazin-1-yl)ethanone?
2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]anilino]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 494.58 g/mol, XLogP of 2.69, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-fluoro-4-[3-(2-hydroxyethylamino)anilino]pyrimidin-2-yl]amino]anilino]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 15603966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).