7-[2-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one

C28H28N6O2S — CID 162667071

IUPAC7-[2-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one
SMILESCCN1CCN(Cc2ccc(Nc3nc(Oc4ccc5ccc(=O)[nH]c5c4)c4sccc4n3)cc2)CC1
InChIInChI=1S/C28H28N6O2S/c1-2-33-12-14-34(15-13-33)18-19-3-7-21(8-4-19)29-28-31-23-11-16-37-26(23)27(32-28)36-22-9-5-20-6-10-25(35)30-24(20)17-22/h3-11,16-17H,2,12-15,18H2,1H3,(H,30,35)(H,29,31,32)
InChIKeyMUHAICPFWNLXSQ-UHFFFAOYSA-N
MW512.64 g/mol
LogP5.21
Rot. Bonds7

About 7-[2-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one

7-[2-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one (PubChem CID 162667071) has the molecular formula C28H28N6O2S and a molecular weight of 512.64 g/mol. Its IUPAC name is 7-[2-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[2-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one
PubChem CID162667071
Molecular FormulaC28H28N6O2S
Molecular Weight512.64 g/mol
Exact Mass512.20
IUPAC Name7-[2-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one
SMILESCCN1CCN(Cc2ccc(Nc3nc(Oc4ccc5ccc(=O)[nH]c5c4)c4sccc4n3)cc2)CC1
InChIInChI=1S/C28H28N6O2S/c1-2-33-12-14-34(15-13-33)18-19-3-7-21(8-4-19)29-28-31-23-11-16-37-26(23)27(32-28)36-22-9-5-20-6-10-25(35)30-24(20)17-22/h3-11,16-17H,2,12-15,18H2,1H3,(H,30,35)(H,29,31,32)
InChIKeyMUHAICPFWNLXSQ-UHFFFAOYSA-N
XLogP5.21
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.64
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one?
The IUPAC name of 7-[2-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one (CID 162667071) is 7-[2-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one.
What is the SMILES notation for 7-[2-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one?
The canonical SMILES for 7-[2-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one is CCN1CCN(Cc2ccc(Nc3nc(Oc4ccc5ccc(=O)[nH]c5c4)c4sccc4n3)cc2)CC1.
What is the InChIKey of 7-[2-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one?
The InChIKey is MUHAICPFWNLXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2S/c1-2-33-12-14-34(15-13-33)18-19-3-7-21(8-4-19)29-28-31-23-11-16-37-26(23)27(32-28)36-22-9-5-20-6-10-25(35)30-24(20)17-22/h3-11,16-17H,2,12-15,18H2,1H3,(H,30,35)(H,29,31,32).
What are the key properties of 7-[2-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one?
7-[2-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one has a molecular weight of 512.64 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-[(4-ethylpiperazin-1-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one is sourced from PubChem (CID 162667071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).