[4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-propanoylphenyl] furan-2-carboxylate

C28H27N7O5 — CID 10196392

IUPAC[4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-propanoylphenyl] furan-2-carboxylate
SMILESCCC(=O)c1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccco1
InChIInChI=1S/C28H27N7O5/c1-2-22(36)21-17-19(10-11-23(21)40-25(37)24-9-6-14-39-24)18-29-34-27-31-26(30-20-7-4-3-5-8-20)32-28(33-27)35-12-15-38-16-13-35/h3-11,14,17-18H,2,12-13,15-16H2,1H3,(H2,30,31,32,33,34)/b29-18+
InChIKeyTYESASOKOBRWEC-RDRPBHBLSA-N
MW541.57 g/mol
LogP4.30
Rot. Bonds10

About [4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-propanoylphenyl] furan-2-carboxylate

[4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-propanoylphenyl] furan-2-carboxylate (PubChem CID 10196392) has the molecular formula C28H27N7O5 and a molecular weight of 541.57 g/mol. Its IUPAC name is [4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-propanoylphenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-propanoylphenyl] furan-2-carboxylate
PubChem CID10196392
Molecular FormulaC28H27N7O5
Molecular Weight541.57 g/mol
Exact Mass541.21
IUPAC Name[4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-propanoylphenyl] furan-2-carboxylate
SMILESCCC(=O)c1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccco1
InChIInChI=1S/C28H27N7O5/c1-2-22(36)21-17-19(10-11-23(21)40-25(37)24-9-6-14-39-24)18-29-34-27-31-26(30-20-7-4-3-5-8-20)32-28(33-27)35-12-15-38-16-13-35/h3-11,14,17-18H,2,12-13,15-16H2,1H3,(H2,30,31,32,33,34)/b29-18+
InChIKeyTYESASOKOBRWEC-RDRPBHBLSA-N
XLogP4.30
TPSA144.07 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.57
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-propanoylphenyl] furan-2-carboxylate with MolForge

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Related Compounds

[4-[(E)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 5340684
2-N-[(3,4-diethoxyphenyl)methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 3647634
2-N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 6245512
4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 135593794
4-[[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]benzene-1,2-diol
CID 136914409
2-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 98078340
2-[4-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenoxy]-1-morpholin-4-ylethanone
CID 126211379
4-[[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]phenol
CID 3667808
2-N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine
CID 98095089
[4-[(Z)-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] 2-bromobenzoate
CID 6018653
2-[4-[(Z)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-bromo-6-methoxyphenoxy]acetic acid
CID 6028929
[4-[(Z)-[(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
CID 124544769

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-propanoylphenyl] furan-2-carboxylate?
The IUPAC name of [4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-propanoylphenyl] furan-2-carboxylate (CID 10196392) is [4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-propanoylphenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-propanoylphenyl] furan-2-carboxylate?
The canonical SMILES for [4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-propanoylphenyl] furan-2-carboxylate is CCC(=O)c1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccco1.
What is the InChIKey of [4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-propanoylphenyl] furan-2-carboxylate?
The InChIKey is TYESASOKOBRWEC-RDRPBHBLSA-N. The full InChI is InChI=1S/C28H27N7O5/c1-2-22(36)21-17-19(10-11-23(21)40-25(37)24-9-6-14-39-24)18-29-34-27-31-26(30-20-7-4-3-5-8-20)32-28(33-27)35-12-15-38-16-13-35/h3-11,14,17-18H,2,12-13,15-16H2,1H3,(H2,30,31,32,33,34)/b29-18+.
What are the key properties of [4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-propanoylphenyl] furan-2-carboxylate?
[4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-propanoylphenyl] furan-2-carboxylate has a molecular weight of 541.57 g/mol, XLogP of 4.30, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(4-anilino-6-morpholin-4-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-propanoylphenyl] furan-2-carboxylate is sourced from PubChem (CID 10196392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).