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

C27H26N6O3S — CID 162676665

IUPAC7-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1nc(Oc2ccc3ccc(=O)[nH]c3c2)c2sccc2n1
InChIInChI=1S/C27H26N6O3S/c1-32-10-12-33(13-11-32)18-5-7-20(23(15-18)35-2)29-27-30-21-9-14-37-25(21)26(31-27)36-19-6-3-17-4-8-24(34)28-22(17)16-19/h3-9,14-16H,10-13H2,1-2H3,(H,28,34)(H,29,30,31)
InChIKeyGFFOMZUPJKWVLL-UHFFFAOYSA-N
MW514.61 g/mol
LogP4.83
Rot. Bonds6

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

7-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one (PubChem CID 162676665) has the molecular formula C27H26N6O3S and a molecular weight of 514.61 g/mol. Its IUPAC name is 7-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one
PubChem CID162676665
Molecular FormulaC27H26N6O3S
Molecular Weight514.61 g/mol
Exact Mass514.18
IUPAC Name7-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1nc(Oc2ccc3ccc(=O)[nH]c3c2)c2sccc2n1
InChIInChI=1S/C27H26N6O3S/c1-32-10-12-33(13-11-32)18-5-7-20(23(15-18)35-2)29-27-30-21-9-14-37-25(21)26(31-27)36-19-6-3-17-4-8-24(34)28-22(17)16-19/h3-9,14-16H,10-13H2,1-2H3,(H,28,34)(H,29,30,31)
InChIKeyGFFOMZUPJKWVLL-UHFFFAOYSA-N
XLogP4.83
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

Olmutinib
CID 54758501
2-[(2-aminoethyl)(methyl)amino]-N-(7-methoxyquinolin-6-yl)thieno[3,2-d]pyrimidine-7-carboxamide
CID 58056092
(2E)-4-(dimethylamino)-N-(4-{[3,6-dioxo-4-(2-thienylmethoxy)cyclohexa-1,4-dien-1-yl]amino}-7-ethoxyquinazolin-6-yl)but-2-enamide
CID 44428895
N-(7-methoxyquinolin-6-yl)thieno[3,2-d]pyrimidine-7-carboxamide
CID 58056356
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
4-[2-[[1-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]piperidin-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 145979999
7-[2-[3-fluoro-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one
CID 149047394
7-[2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one
CID 153040991
N-[3-[2-[4-(3-morpholin-4-ylpropylsulfanyl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 156018715
N-[3-[2-[4-(3-morpholin-4-ylpropoxy)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 156019771
(E)-N-[3-[2-(4-methoxyanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hex-2-enamide
CID 162660650

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one?
The IUPAC name of 7-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one (CID 162676665) is 7-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one.
What is the SMILES notation for 7-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one?
The canonical SMILES for 7-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one is COc1cc(N2CCN(C)CC2)ccc1Nc1nc(Oc2ccc3ccc(=O)[nH]c3c2)c2sccc2n1.
What is the InChIKey of 7-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one?
The InChIKey is GFFOMZUPJKWVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3S/c1-32-10-12-33(13-11-32)18-5-7-20(23(15-18)35-2)29-27-30-21-9-14-37-25(21)26(31-27)36-19-6-3-17-4-8-24(34)28-22(17)16-19/h3-9,14-16H,10-13H2,1-2H3,(H,28,34)(H,29,30,31).
What are the key properties of 7-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one?
7-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one has a molecular weight of 514.61 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one is sourced from PubChem (CID 162676665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).