1-[3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one

C29H36FN5O3 — CID 161400817

IUPAC1-[3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one
SMILESCCC(=O)c1cc(CCc2cnc(Nc3ccc(N4CCN(CC)CC4)c(OC)c3)nc2)c(F)c(OC)c1
InChIInChI=1S/C29H36FN5O3/c1-5-25(36)22-15-21(28(30)27(16-22)38-4)8-7-20-18-31-29(32-19-20)33-23-9-10-24(26(17-23)37-3)35-13-11-34(6-2)12-14-35/h9-10,15-19H,5-8,11-14H2,1-4H3,(H,31,32,33)
InChIKeyVUFFDIYDAWQVJI-UHFFFAOYSA-N
MW521.64 g/mol
LogP4.90
Rot. Bonds11

About 1-[3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one

1-[3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one (PubChem CID 161400817) has the molecular formula C29H36FN5O3 and a molecular weight of 521.64 g/mol. Its IUPAC name is 1-[3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one.

Molecular Properties

Compound Name1-[3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one
PubChem CID161400817
Molecular FormulaC29H36FN5O3
Molecular Weight521.64 g/mol
Exact Mass521.28
IUPAC Name1-[3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one
SMILESCCC(=O)c1cc(CCc2cnc(Nc3ccc(N4CCN(CC)CC4)c(OC)c3)nc2)c(F)c(OC)c1
InChIInChI=1S/C29H36FN5O3/c1-5-25(36)22-15-21(28(30)27(16-22)38-4)8-7-20-18-31-29(32-19-20)33-23-9-10-24(26(17-23)37-3)35-13-11-34(6-2)12-14-35/h9-10,15-19H,5-8,11-14H2,1-4H3,(H,31,32,33)
InChIKeyVUFFDIYDAWQVJI-UHFFFAOYSA-N
XLogP4.90
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one?
The IUPAC name of 1-[3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one (CID 161400817) is 1-[3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one.
What is the SMILES notation for 1-[3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one?
The canonical SMILES for 1-[3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one is CCC(=O)c1cc(CCc2cnc(Nc3ccc(N4CCN(CC)CC4)c(OC)c3)nc2)c(F)c(OC)c1.
What is the InChIKey of 1-[3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one?
The InChIKey is VUFFDIYDAWQVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN5O3/c1-5-25(36)22-15-21(28(30)27(16-22)38-4)8-7-20-18-31-29(32-19-20)33-23-9-10-24(26(17-23)37-3)35-13-11-34(6-2)12-14-35/h9-10,15-19H,5-8,11-14H2,1-4H3,(H,31,32,33).
What are the key properties of 1-[3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one?
1-[3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one has a molecular weight of 521.64 g/mol, XLogP of 4.90, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one is sourced from PubChem (CID 161400817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).