1-[(E)-3-imino-4-methyl-1-(4-methylanilino)pent-1-enyl]-3-[5-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxyquinolin-8-yl]urea

C41H48N8O7 — CID 144627327

IUPAC1-[(E)-3-imino-4-methyl-1-(4-methylanilino)pent-1-enyl]-3-[5-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxyquinolin-8-yl]urea
SMILES[H]/N=C(/C=C(/NC(=O)Nc1ccc(Oc2ccnc(Nc3cc(OC)cc(OCCOCCOCCOC)c3)n2)c2cccnc12)Nc1ccc(C)cc1)C(C)C
InChIInChI=1S/C41H48N8O7/c1-27(2)34(42)26-37(45-29-10-8-28(3)9-11-29)48-41(50)47-35-12-13-36(33-7-6-15-43-39(33)35)56-38-14-16-44-40(49-38)46-30-23-31(52-5)25-32(24-30)55-22-21-54-20-19-53-18-17-51-4/h6-16,23-27,42,45H,17-22H2,1-5H3,(H,44,46,49)(H2,47,48,50)/b37-26+,42-34-
InChIKeyZQDCVJLPMFFCST-NDTWRUIYSA-N
MW764.88 g/mol
LogP7.69
Rot. Bonds21

About 1-[(E)-3-imino-4-methyl-1-(4-methylanilino)pent-1-enyl]-3-[5-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxyquinolin-8-yl]urea

1-[(E)-3-imino-4-methyl-1-(4-methylanilino)pent-1-enyl]-3-[5-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxyquinolin-8-yl]urea (PubChem CID 144627327) has the molecular formula C41H48N8O7 and a molecular weight of 764.88 g/mol. Its IUPAC name is 1-[(E)-3-imino-4-methyl-1-(4-methylanilino)pent-1-enyl]-3-[5-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxyquinolin-8-yl]urea.

Molecular Properties

Compound Name1-[(E)-3-imino-4-methyl-1-(4-methylanilino)pent-1-enyl]-3-[5-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxyquinolin-8-yl]urea
PubChem CID144627327
Molecular FormulaC41H48N8O7
Molecular Weight764.88 g/mol
Exact Mass764.36
IUPAC Name1-[(E)-3-imino-4-methyl-1-(4-methylanilino)pent-1-enyl]-3-[5-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxyquinolin-8-yl]urea
SMILES[H]/N=C(/C=C(/NC(=O)Nc1ccc(Oc2ccnc(Nc3cc(OC)cc(OCCOCCOCCOC)c3)n2)c2cccnc12)Nc1ccc(C)cc1)C(C)C
InChIInChI=1S/C41H48N8O7/c1-27(2)34(42)26-37(45-29-10-8-28(3)9-11-29)48-41(50)47-35-12-13-36(33-7-6-15-43-39(33)35)56-38-14-16-44-40(49-38)46-30-23-31(52-5)25-32(24-30)55-22-21-54-20-19-53-18-17-51-4/h6-16,23-27,42,45H,17-22H2,1-5H3,(H,44,46,49)(H2,47,48,50)/b37-26+,42-34-
InChIKeyZQDCVJLPMFFCST-NDTWRUIYSA-N
XLogP7.69
TPSA183.09 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.88
LogP ≤ 57.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-imino-4-methyl-1-(4-methylanilino)pent-1-enyl]-3-[5-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxyquinolin-8-yl]urea?
The IUPAC name of 1-[(E)-3-imino-4-methyl-1-(4-methylanilino)pent-1-enyl]-3-[5-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxyquinolin-8-yl]urea (CID 144627327) is 1-[(E)-3-imino-4-methyl-1-(4-methylanilino)pent-1-enyl]-3-[5-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxyquinolin-8-yl]urea.
What is the SMILES notation for 1-[(E)-3-imino-4-methyl-1-(4-methylanilino)pent-1-enyl]-3-[5-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxyquinolin-8-yl]urea?
The canonical SMILES for 1-[(E)-3-imino-4-methyl-1-(4-methylanilino)pent-1-enyl]-3-[5-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxyquinolin-8-yl]urea is [H]/N=C(/C=C(/NC(=O)Nc1ccc(Oc2ccnc(Nc3cc(OC)cc(OCCOCCOCCOC)c3)n2)c2cccnc12)Nc1ccc(C)cc1)C(C)C.
What is the InChIKey of 1-[(E)-3-imino-4-methyl-1-(4-methylanilino)pent-1-enyl]-3-[5-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxyquinolin-8-yl]urea?
The InChIKey is ZQDCVJLPMFFCST-NDTWRUIYSA-N. The full InChI is InChI=1S/C41H48N8O7/c1-27(2)34(42)26-37(45-29-10-8-28(3)9-11-29)48-41(50)47-35-12-13-36(33-7-6-15-43-39(33)35)56-38-14-16-44-40(49-38)46-30-23-31(52-5)25-32(24-30)55-22-21-54-20-19-53-18-17-51-4/h6-16,23-27,42,45H,17-22H2,1-5H3,(H,44,46,49)(H2,47,48,50)/b37-26+,42-34-.
What are the key properties of 1-[(E)-3-imino-4-methyl-1-(4-methylanilino)pent-1-enyl]-3-[5-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxyquinolin-8-yl]urea?
1-[(E)-3-imino-4-methyl-1-(4-methylanilino)pent-1-enyl]-3-[5-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxyquinolin-8-yl]urea has a molecular weight of 764.88 g/mol, XLogP of 7.69, 21 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-imino-4-methyl-1-(4-methylanilino)pent-1-enyl]-3-[5-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxyquinolin-8-yl]urea is sourced from PubChem (CID 144627327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).