4-(6-methyl-3-nitrocyclohexa-1,3-dien-1-yl)oxy-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine

C24H26N6O3S — CID 163690653

IUPAC4-(6-methyl-3-nitrocyclohexa-1,3-dien-1-yl)oxy-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine
SMILESCC1CC=C([N+](=O)[O-])C=C1Oc1nc(Nc2ccc(N3CCN(C)CC3)cc2)nc2ccsc12
InChIInChI=1S/C24H26N6O3S/c1-16-3-6-19(30(31)32)15-21(16)33-23-22-20(9-14-34-22)26-24(27-23)25-17-4-7-18(8-5-17)29-12-10-28(2)11-13-29/h4-9,14-16H,3,10-13H2,1-2H3,(H,25,26,27)
InChIKeyJSRSSBPJGBLABA-UHFFFAOYSA-N
MW478.58 g/mol
LogP4.65
Rot. Bonds6

About 4-(6-methyl-3-nitrocyclohexa-1,3-dien-1-yl)oxy-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine

4-(6-methyl-3-nitrocyclohexa-1,3-dien-1-yl)oxy-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine (PubChem CID 163690653) has the molecular formula C24H26N6O3S and a molecular weight of 478.58 g/mol. Its IUPAC name is 4-(6-methyl-3-nitrocyclohexa-1,3-dien-1-yl)oxy-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(6-methyl-3-nitrocyclohexa-1,3-dien-1-yl)oxy-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine
PubChem CID163690653
Molecular FormulaC24H26N6O3S
Molecular Weight478.58 g/mol
Exact Mass478.18
IUPAC Name4-(6-methyl-3-nitrocyclohexa-1,3-dien-1-yl)oxy-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine
SMILESCC1CC=C([N+](=O)[O-])C=C1Oc1nc(Nc2ccc(N3CCN(C)CC3)cc2)nc2ccsc12
InChIInChI=1S/C24H26N6O3S/c1-16-3-6-19(30(31)32)15-21(16)33-23-22-20(9-14-34-22)26-24(27-23)25-17-4-7-18(8-5-17)29-12-10-28(2)11-13-29/h4-9,14-16H,3,10-13H2,1-2H3,(H,25,26,27)
InChIKeyJSRSSBPJGBLABA-UHFFFAOYSA-N
XLogP4.65
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]hydroxylamine
CID 155068136
4-(3-aminophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 146216301
N-[3-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]acetamide
CID 130337584
4-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 156905925
4-(3-aminophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine;2-chloro-4-(3-nitrophenoxy)thieno[3,2-d]pyrimidine;2,4-dichlorothieno[3,2-d]pyrimidine;iron;4-(4-methylpiperazin-1-yl)aniline;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(3-nitrophenoxy)thieno[3,2-d]pyrimidin-2-amine;3-nitrophenol;prop-2-enoyl chloride
CID 158732399
N-[3-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 56645136
4-N-[(3Z)-4-diethylphosphanylhexa-1,3,5-trien-3-yl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 142284863
7-cyclopropyl-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
CID 70951109
N-[3-[2-[3-fluoro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]acetamide
CID 130337604
4-(3-aminophenoxy)-5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 141326176
2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 134256328
1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 139305705

Frequently Asked Questions

What is the IUPAC name of 4-(6-methyl-3-nitrocyclohexa-1,3-dien-1-yl)oxy-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of 4-(6-methyl-3-nitrocyclohexa-1,3-dien-1-yl)oxy-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine (CID 163690653) is 4-(6-methyl-3-nitrocyclohexa-1,3-dien-1-yl)oxy-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 4-(6-methyl-3-nitrocyclohexa-1,3-dien-1-yl)oxy-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 4-(6-methyl-3-nitrocyclohexa-1,3-dien-1-yl)oxy-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine is CC1CC=C([N+](=O)[O-])C=C1Oc1nc(Nc2ccc(N3CCN(C)CC3)cc2)nc2ccsc12.
What is the InChIKey of 4-(6-methyl-3-nitrocyclohexa-1,3-dien-1-yl)oxy-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine?
The InChIKey is JSRSSBPJGBLABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3S/c1-16-3-6-19(30(31)32)15-21(16)33-23-22-20(9-14-34-22)26-24(27-23)25-17-4-7-18(8-5-17)29-12-10-28(2)11-13-29/h4-9,14-16H,3,10-13H2,1-2H3,(H,25,26,27).
What are the key properties of 4-(6-methyl-3-nitrocyclohexa-1,3-dien-1-yl)oxy-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine?
4-(6-methyl-3-nitrocyclohexa-1,3-dien-1-yl)oxy-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 478.58 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methyl-3-nitrocyclohexa-1,3-dien-1-yl)oxy-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 163690653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).