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

C28H28N6O3S — CID 162670671

IUPAC7-[2-[4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one
SMILESCCN1CCN(c2ccc(Nc3nc(Oc4ccc5ccc(=O)[nH]c5c4)c4sccc4n3)c(OC)c2)CC1
InChIInChI=1S/C28H28N6O3S/c1-3-33-11-13-34(14-12-33)19-6-8-21(24(16-19)36-2)30-28-31-22-10-15-38-26(22)27(32-28)37-20-7-4-18-5-9-25(35)29-23(18)17-20/h4-10,15-17H,3,11-14H2,1-2H3,(H,29,35)(H,30,31,32)
InChIKeyCUUIKVBSCHGMLD-UHFFFAOYSA-N
MW528.64 g/mol
LogP5.22
Rot. Bonds7

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

7-[2-[4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one (PubChem CID 162670671) has the molecular formula C28H28N6O3S and a molecular weight of 528.64 g/mol. Its IUPAC name is 7-[2-[4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[2-[4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one
PubChem CID162670671
Molecular FormulaC28H28N6O3S
Molecular Weight528.64 g/mol
Exact Mass528.19
IUPAC Name7-[2-[4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one
SMILESCCN1CCN(c2ccc(Nc3nc(Oc4ccc5ccc(=O)[nH]c5c4)c4sccc4n3)c(OC)c2)CC1
InChIInChI=1S/C28H28N6O3S/c1-3-33-11-13-34(14-12-33)19-6-8-21(24(16-19)36-2)30-28-31-22-10-15-38-26(22)27(32-28)37-20-7-4-18-5-9-25(35)29-23(18)17-20/h4-10,15-17H,3,11-14H2,1-2H3,(H,29,35)(H,30,31,32)
InChIKeyCUUIKVBSCHGMLD-UHFFFAOYSA-N
XLogP5.22
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.64
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one?
The IUPAC name of 7-[2-[4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one (CID 162670671) is 7-[2-[4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]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)-2-methoxyanilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one?
The canonical SMILES for 7-[2-[4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one is CCN1CCN(c2ccc(Nc3nc(Oc4ccc5ccc(=O)[nH]c5c4)c4sccc4n3)c(OC)c2)CC1.
What is the InChIKey of 7-[2-[4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one?
The InChIKey is CUUIKVBSCHGMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3S/c1-3-33-11-13-34(14-12-33)19-6-8-21(24(16-19)36-2)30-28-31-22-10-15-38-26(22)27(32-28)37-20-7-4-18-5-9-25(35)29-23(18)17-20/h4-10,15-17H,3,11-14H2,1-2H3,(H,29,35)(H,30,31,32).
What are the key properties of 7-[2-[4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one?
7-[2-[4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one has a molecular weight of 528.64 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one is sourced from PubChem (CID 162670671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).