N-[3-[5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]furan-3-carbonyl]phenyl]prop-2-enamide

C26H28N4O4 — CID 58408070

IUPACN-[3-[5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]furan-3-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C(=O)c2coc(Nc3ccc(N4CCN(C)CC4)cc3OC)c2)c1
InChIInChI=1S/C26H28N4O4/c1-4-24(31)27-20-7-5-6-18(14-20)26(32)19-15-25(34-17-19)28-22-9-8-21(16-23(22)33-3)30-12-10-29(2)11-13-30/h4-9,14-17,28H,1,10-13H2,2-3H3,(H,27,31)
InChIKeyRQDCDMAVALLGNH-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.14
Rot. Bonds8

About N-[3-[5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]furan-3-carbonyl]phenyl]prop-2-enamide

N-[3-[5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]furan-3-carbonyl]phenyl]prop-2-enamide (PubChem CID 58408070) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is N-[3-[5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]furan-3-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]furan-3-carbonyl]phenyl]prop-2-enamide
PubChem CID58408070
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC NameN-[3-[5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]furan-3-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C(=O)c2coc(Nc3ccc(N4CCN(C)CC4)cc3OC)c2)c1
InChIInChI=1S/C26H28N4O4/c1-4-24(31)27-20-7-5-6-18(14-20)26(32)19-15-25(34-17-19)28-22-9-8-21(16-23(22)33-3)30-12-10-29(2)11-13-30/h4-9,14-17,28H,1,10-13H2,2-3H3,(H,27,31)
InChIKeyRQDCDMAVALLGNH-UHFFFAOYSA-N
XLogP4.14
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]furan-3-carbonyl]phenyl]acetamide
CID 134214502
N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-methyl-1,3-thiazol-5-yl]oxy]phenyl]prop-2-enamide
CID 88911926
[(1S)-1-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]propyl] formate
CID 145356547
N-[3-[7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-3-phenyl-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
CID 57341490
N-[3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-morpholin-4-ylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 153406318
N-[3-[cyclopropylmethylcarbamoyl-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 121426094
N-[3-[[[6-[4-[4-[2-[4-[3-methoxy-4-[[6-[[3-(prop-2-enoylamino)phenyl]methylamino]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 123303315
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 67978331
N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5-(4-phenylphenyl)pyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122205448
N-[3-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-bromopyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 141482950
N-[2-[8-anilino-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]phenyl]prop-2-enamide
CID 175128547
N-[3-[7-benzyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-8-oxo-5,6-dihydropyrimido[4,5-d][1,3]diazepin-9-yl]phenyl]prop-2-enamide
CID 165398718

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]furan-3-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]furan-3-carbonyl]phenyl]prop-2-enamide (CID 58408070) is N-[3-[5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]furan-3-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]furan-3-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]furan-3-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C(=O)c2coc(Nc3ccc(N4CCN(C)CC4)cc3OC)c2)c1.
What is the InChIKey of N-[3-[5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]furan-3-carbonyl]phenyl]prop-2-enamide?
The InChIKey is RQDCDMAVALLGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-4-24(31)27-20-7-5-6-18(14-20)26(32)19-15-25(34-17-19)28-22-9-8-21(16-23(22)33-3)30-12-10-29(2)11-13-30/h4-9,14-17,28H,1,10-13H2,2-3H3,(H,27,31).
What are the key properties of N-[3-[5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]furan-3-carbonyl]phenyl]prop-2-enamide?
N-[3-[5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]furan-3-carbonyl]phenyl]prop-2-enamide has a molecular weight of 460.53 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]furan-3-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 58408070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).