N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hydroxylamine

C23H24N6O2S — CID 155068136

IUPACN-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hydroxylamine
SMILESCN1CCN(c2ccc(Nc3nc(Oc4cccc(NO)c4)c4sccc4n3)cc2)CC1
InChIInChI=1S/C23H24N6O2S/c1-28-10-12-29(13-11-28)18-7-5-16(6-8-18)24-23-25-20-9-14-32-21(20)22(26-23)31-19-4-2-3-17(15-19)27-30/h2-9,14-15,27,30H,10-13H2,1H3,(H,24,25,26)
InChIKeyLWMNWGBSPBYIEG-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.78
Rot. Bonds6

About N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hydroxylamine

N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hydroxylamine (PubChem CID 155068136) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hydroxylamine.

Molecular Properties

Compound NameN-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hydroxylamine
PubChem CID155068136
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC NameN-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hydroxylamine
SMILESCN1CCN(c2ccc(Nc3nc(Oc4cccc(NO)c4)c4sccc4n3)cc2)CC1
InChIInChI=1S/C23H24N6O2S/c1-28-10-12-29(13-11-28)18-7-5-16(6-8-18)24-23-25-20-9-14-32-21(20)22(26-23)31-19-4-2-3-17(15-19)27-30/h2-9,14-15,27,30H,10-13H2,1H3,(H,24,25,26)
InChIKeyLWMNWGBSPBYIEG-UHFFFAOYSA-N
XLogP4.78
TPSA85.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hydroxylamine?
The IUPAC name of N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hydroxylamine (CID 155068136) is N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hydroxylamine.
What is the SMILES notation for N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hydroxylamine?
The canonical SMILES for N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hydroxylamine is CN1CCN(c2ccc(Nc3nc(Oc4cccc(NO)c4)c4sccc4n3)cc2)CC1.
What is the InChIKey of N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hydroxylamine?
The InChIKey is LWMNWGBSPBYIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-28-10-12-29(13-11-28)18-7-5-16(6-8-18)24-23-25-20-9-14-32-21(20)22(26-23)31-19-4-2-3-17(15-19)27-30/h2-9,14-15,27,30H,10-13H2,1H3,(H,24,25,26).
What are the key properties of N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hydroxylamine?
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hydroxylamine has a molecular weight of 448.55 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hydroxylamine is sourced from PubChem (CID 155068136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).