N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylsulfanylpyrimidin-4-yl]oxyphenyl]prop-2-enamide

C27H30N6O4S — CID 127046322

IUPACN-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylsulfanylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2SC)c1
InChIInChI=1S/C27H30N6O4S/c1-5-25(35)29-19-7-6-8-21(15-19)37-26-24(38-4)17-28-27(31-26)30-22-10-9-20(16-23(22)36-3)33-13-11-32(12-14-33)18(2)34/h5-10,15-17H,1,11-14H2,2-4H3,(H,29,35)(H,28,30,31)
InChIKeyUGWGOOAEFJICES-UHFFFAOYSA-N
MW534.64 g/mol
LogP4.54
Rot. Bonds9

About N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylsulfanylpyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylsulfanylpyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 127046322) has the molecular formula C27H30N6O4S and a molecular weight of 534.64 g/mol. Its IUPAC name is N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylsulfanylpyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylsulfanylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
PubChem CID127046322
Molecular FormulaC27H30N6O4S
Molecular Weight534.64 g/mol
Exact Mass534.20
IUPAC NameN-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylsulfanylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2SC)c1
InChIInChI=1S/C27H30N6O4S/c1-5-25(35)29-19-7-6-8-21(15-19)37-26-24(38-4)17-28-27(31-26)30-22-10-9-20(16-23(22)36-3)33-13-11-32(12-14-33)18(2)34/h5-10,15-17H,1,11-14H2,2-4H3,(H,29,35)(H,28,30,31)
InChIKeyUGWGOOAEFJICES-UHFFFAOYSA-N
XLogP4.54
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylsulfanylpyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylsulfanylpyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 127046322) is N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylsulfanylpyrimidin-4-yl]oxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylsulfanylpyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylsulfanylpyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2SC)c1.
What is the InChIKey of N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylsulfanylpyrimidin-4-yl]oxyphenyl]prop-2-enamide?
The InChIKey is UGWGOOAEFJICES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4S/c1-5-25(35)29-19-7-6-8-21(15-19)37-26-24(38-4)17-28-27(31-26)30-22-10-9-20(16-23(22)36-3)33-13-11-32(12-14-33)18(2)34/h5-10,15-17H,1,11-14H2,2-4H3,(H,29,35)(H,28,30,31).
What are the key properties of N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylsulfanylpyrimidin-4-yl]oxyphenyl]prop-2-enamide?
N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylsulfanylpyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 534.64 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylsulfanylpyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 127046322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).