(E)-4-(dimethylamino)-N-[5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,4-dimethoxyphenyl]but-2-enamide

C26H28N6O3 — CID 171103705

IUPAC(E)-4-(dimethylamino)-N-[5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,4-dimethoxyphenyl]but-2-enamide
SMILESCOc1cc(OC)c(Nc2nccc(-c3c[nH]c4ccccc34)n2)cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C26H28N6O3/c1-32(2)13-7-10-25(33)29-21-14-22(24(35-4)15-23(21)34-3)31-26-27-12-11-20(30-26)18-16-28-19-9-6-5-8-17(18)19/h5-12,14-16,28H,13H2,1-4H3,(H,29,33)(H,27,30,31)/b10-7+
InChIKeyZGOAFDCGIHXFEW-JXMROGBWSA-N
MW472.55 g/mol
LogP4.44
Rot. Bonds9

About (E)-4-(dimethylamino)-N-[5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,4-dimethoxyphenyl]but-2-enamide

(E)-4-(dimethylamino)-N-[5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,4-dimethoxyphenyl]but-2-enamide (PubChem CID 171103705) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,4-dimethoxyphenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,4-dimethoxyphenyl]but-2-enamide
PubChem CID171103705
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name(E)-4-(dimethylamino)-N-[5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,4-dimethoxyphenyl]but-2-enamide
SMILESCOc1cc(OC)c(Nc2nccc(-c3c[nH]c4ccccc34)n2)cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C26H28N6O3/c1-32(2)13-7-10-25(33)29-21-14-22(24(35-4)15-23(21)34-3)31-26-27-12-11-20(30-26)18-16-28-19-9-6-5-8-17(18)19/h5-12,14-16,28H,13H2,1-4H3,(H,29,33)(H,27,30,31)/b10-7+
InChIKeyZGOAFDCGIHXFEW-JXMROGBWSA-N
XLogP4.44
TPSA104.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-sulfanylprop-2-enamide
CID 156595827
(E)-4-(dimethylamino)-N-[2-fluoro-5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide
CID 171103788
N-[2-[2-[iodo(methyl)amino]ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 147878256
(E)-N-[2-[2-(dimethylamino)ethoxy]-5-[[4-(1,2-dimethylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-4,4,4-trifluorobut-2-enamide
CID 121404150
methyl 2-[4-[3-(dimethylamino)propyl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate
CID 155176447
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methoxyindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 137437459
(E)-N-[2-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-4-(dimethylamino)but-2-enamide
CID 156576189
N-[2-[2-(dimethylamino)ethyl-nitrosoamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 175665475
N-[4-methoxy-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 118913171
N-[2-[5-(dimethylamino)pent-1-en-2-yl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 146671106
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[1-(trifluoromethyl)indol-3-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 138705141
(E)-4-[4-(4-tert-butylpiperazin-1-yl)piperidin-1-yl]-N-[2-[2-(dimethylamino)ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]but-2-enamide
CID 165376619

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,4-dimethoxyphenyl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,4-dimethoxyphenyl]but-2-enamide (CID 171103705) is (E)-4-(dimethylamino)-N-[5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,4-dimethoxyphenyl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,4-dimethoxyphenyl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,4-dimethoxyphenyl]but-2-enamide is COc1cc(OC)c(Nc2nccc(-c3c[nH]c4ccccc34)n2)cc1NC(=O)/C=C/CN(C)C.
What is the InChIKey of (E)-4-(dimethylamino)-N-[5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,4-dimethoxyphenyl]but-2-enamide?
The InChIKey is ZGOAFDCGIHXFEW-JXMROGBWSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-32(2)13-7-10-25(33)29-21-14-22(24(35-4)15-23(21)34-3)31-26-27-12-11-20(30-26)18-16-28-19-9-6-5-8-17(18)19/h5-12,14-16,28H,13H2,1-4H3,(H,29,33)(H,27,30,31)/b10-7+.
What are the key properties of (E)-4-(dimethylamino)-N-[5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,4-dimethoxyphenyl]but-2-enamide?
(E)-4-(dimethylamino)-N-[5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,4-dimethoxyphenyl]but-2-enamide has a molecular weight of 472.55 g/mol, XLogP of 4.44, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,4-dimethoxyphenyl]but-2-enamide is sourced from PubChem (CID 171103705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).