(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide

C28H25N5O4 — CID 122287014

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESCOc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)/C=C/c4ccc5c(c4)OCO5)cc3)n2)cc1
InChIInChI=1S/C28H25N5O4/c1-18-15-26(30-20-9-11-23(35-2)12-10-20)33-28(29-18)32-22-7-5-21(6-8-22)31-27(34)14-4-19-3-13-24-25(16-19)37-17-36-24/h3-16H,17H2,1-2H3,(H,31,34)(H2,29,30,32,33)/b14-4+
InChIKeyBUAMXQHVACRJEJ-LNKIKWGQSA-N
MW495.54 g/mol
LogP5.66
Rot. Bonds8

About (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 122287014) has the molecular formula C28H25N5O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID122287014
Molecular FormulaC28H25N5O4
Molecular Weight495.54 g/mol
Exact Mass495.19
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESCOc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)/C=C/c4ccc5c(c4)OCO5)cc3)n2)cc1
InChIInChI=1S/C28H25N5O4/c1-18-15-26(30-20-9-11-23(35-2)12-10-20)33-28(29-18)32-22-7-5-21(6-8-22)31-27(34)14-4-19-3-13-24-25(16-19)37-17-36-24/h3-16H,17H2,1-2H3,(H,31,34)(H2,29,30,32,33)/b14-4+
InChIKeyBUAMXQHVACRJEJ-LNKIKWGQSA-N
XLogP5.66
TPSA106.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.54
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-phenylprop-2-enamide
CID 121032279
2-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 122287056
(E)-N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 122287352
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 122346585
(E)-3-(furan-2-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 122286941
(E)-3-(4-chlorophenyl)-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 122296192
N-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112931544
3-(1,3-benzodioxol-5-yl)-N-[4-[5-(4-methoxyphenyl)triazol-1-yl]phenyl]prop-2-enamide
CID 4640056
4-N-(1,3-benzodioxol-5-yl)-6-methyl-2-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112931121
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2119601
3-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 4172029
(E)-3-(3,4-dimethoxyphenyl)-N-[4-[(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
CID 122325963

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 122287014) is (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide is COc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)/C=C/c4ccc5c(c4)OCO5)cc3)n2)cc1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is BUAMXQHVACRJEJ-LNKIKWGQSA-N. The full InChI is InChI=1S/C28H25N5O4/c1-18-15-26(30-20-9-11-23(35-2)12-10-20)33-28(29-18)32-22-7-5-21(6-8-22)31-27(34)14-4-19-3-13-24-25(16-19)37-17-36-24/h3-16H,17H2,1-2H3,(H,31,34)(H2,29,30,32,33)/b14-4+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 495.54 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 122287014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).