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

C26H24N6O2S — CID 162664926

IUPAC7-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one
SMILESCN1CCN(c2ccc(Nc3nc(Oc4ccc5ccc(=O)[nH]c5c4)c4sccc4n3)cc2)CC1
InChIInChI=1S/C26H24N6O2S/c1-31-11-13-32(14-12-31)19-6-4-18(5-7-19)27-26-29-21-10-15-35-24(21)25(30-26)34-20-8-2-17-3-9-23(33)28-22(17)16-20/h2-10,15-16H,11-14H2,1H3,(H,28,33)(H,27,29,30)
InChIKeyMQVUPVZQUGOYBB-UHFFFAOYSA-N
MW484.59 g/mol
LogP4.82
Rot. Bonds5

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

7-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one (PubChem CID 162664926) has the molecular formula C26H24N6O2S and a molecular weight of 484.59 g/mol. Its IUPAC name is 7-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one
PubChem CID162664926
Molecular FormulaC26H24N6O2S
Molecular Weight484.59 g/mol
Exact Mass484.17
IUPAC Name7-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one
SMILESCN1CCN(c2ccc(Nc3nc(Oc4ccc5ccc(=O)[nH]c5c4)c4sccc4n3)cc2)CC1
InChIInChI=1S/C26H24N6O2S/c1-31-11-13-32(14-12-31)19-6-4-18(5-7-19)27-26-29-21-10-15-35-24(21)25(30-26)34-20-8-2-17-3-9-23(33)28-22(17)16-20/h2-10,15-16H,11-14H2,1H3,(H,28,33)(H,27,29,30)
InChIKeyMQVUPVZQUGOYBB-UHFFFAOYSA-N
XLogP4.82
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 54.82
H-Bond Donors ≤ 52
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 7-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one?
The IUPAC name of 7-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one (CID 162664926) is 7-[2-[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-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one?
The canonical SMILES for 7-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one is CN1CCN(c2ccc(Nc3nc(Oc4ccc5ccc(=O)[nH]c5c4)c4sccc4n3)cc2)CC1.
What is the InChIKey of 7-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one?
The InChIKey is MQVUPVZQUGOYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2S/c1-31-11-13-32(14-12-31)19-6-4-18(5-7-19)27-26-29-21-10-15-35-24(21)25(30-26)34-20-8-2-17-3-9-23(33)28-22(17)16-20/h2-10,15-16H,11-14H2,1H3,(H,28,33)(H,27,29,30).
What are the key properties of 7-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one?
7-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one has a molecular weight of 484.59 g/mol, XLogP of 4.82, 5 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)anilino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one is sourced from PubChem (CID 162664926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).