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

C27H26N6O2S — CID 153040991

IUPAC7-[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one
SMILESCN1CCN(Cc2ccc(Nc3nc(Oc4ccc5ccc(=O)[nH]c5c4)c4sccc4n3)cc2)CC1
InChIInChI=1S/C27H26N6O2S/c1-32-11-13-33(14-12-32)17-18-2-6-20(7-3-18)28-27-30-22-10-15-36-25(22)26(31-27)35-21-8-4-19-5-9-24(34)29-23(19)16-21/h2-10,15-16H,11-14,17H2,1H3,(H,29,34)(H,28,30,31)
InChIKeyVFRNIENYVBLLKL-UHFFFAOYSA-N
MW498.61 g/mol
LogP4.82
Rot. Bonds6

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

7-[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one (PubChem CID 153040991) has the molecular formula C27H26N6O2S and a molecular weight of 498.61 g/mol. Its IUPAC name is 7-[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one
PubChem CID153040991
Molecular FormulaC27H26N6O2S
Molecular Weight498.61 g/mol
Exact Mass498.18
IUPAC Name7-[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one
SMILESCN1CCN(Cc2ccc(Nc3nc(Oc4ccc5ccc(=O)[nH]c5c4)c4sccc4n3)cc2)CC1
InChIInChI=1S/C27H26N6O2S/c1-32-11-13-33(14-12-32)17-18-2-6-20(7-3-18)28-27-30-22-10-15-36-25(22)26(31-27)35-21-8-4-19-5-9-24(34)29-23(19)16-21/h2-10,15-16H,11-14,17H2,1H3,(H,29,34)(H,28,30,31)
InChIKeyVFRNIENYVBLLKL-UHFFFAOYSA-N
XLogP4.82
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Olmutinib
CID 54758501
N-[3-[2-[4-(morpholin-4-ylmethyl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 89541015
N-[3-[2-[4-(2-morpholin-4-ylethoxy)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 89541633
3-[[4-[[4-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]thieno[3,2-d]pyrimidin-2-yl]amino]-1-piperidyl]methyl]benzamide
CID 129908739
N-[(4-fluorophenyl)methyl]-1-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)-6-oxopyridine-3-carboxamide
CID 71493896
N-[2-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidin-2-yl]amino]benzamide
CID 118706750
N-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-4-(2,4,6-trimethylphenoxy)thieno[3,2-d]pyrimidin-2-amine
CID 129907692
4-[[4-[[4-(2,4,6-Trimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]-1-piperidyl]methyl]benzamide
CID 129907693
3-[[4-[[4-(2,4,6-Trimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]-1-piperidyl]methyl]benzamide
CID 129907703
N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-4-(2,4,6-trimethylphenoxy)thieno[3,2-d]pyrimidin-2-amine
CID 129907795
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-(2,4,6-trimethylphenoxy)thieno[3,2-d]pyrimidin-2-amine
CID 129907828
3-[[4-[[4-(4-Cyano-2,6-dimethyl-phenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]-1-piperidyl]methyl]benzamide
CID 129907922

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one?
The IUPAC name of 7-[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one (CID 153040991) is 7-[2-[4-[(4-methylpiperazin-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-methylpiperazin-1-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one?
The canonical SMILES for 7-[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one is CN1CCN(Cc2ccc(Nc3nc(Oc4ccc5ccc(=O)[nH]c5c4)c4sccc4n3)cc2)CC1.
What is the InChIKey of 7-[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one?
The InChIKey is VFRNIENYVBLLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2S/c1-32-11-13-33(14-12-32)17-18-2-6-20(7-3-18)28-27-30-22-10-15-36-25(22)26(31-27)35-21-8-4-19-5-9-24(34)29-23(19)16-21/h2-10,15-16H,11-14,17H2,1H3,(H,29,34)(H,28,30,31).
What are the key properties of 7-[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one?
7-[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one has a molecular weight of 498.61 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one is sourced from PubChem (CID 153040991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).