(E)-4-(dimethylamino)-N-[2-fluoro-5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide

C26H27FN6O2 — CID 171103788

IUPAC(E)-4-(dimethylamino)-N-[2-fluoro-5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide
SMILESCOc1cc(F)c(NC(=O)/C=C/CN(C)C)cc1Nc1ncc(C)c(-c2c[nH]c3ccccc23)n1
InChIInChI=1S/C26H27FN6O2/c1-16-14-29-26(32-25(16)18-15-28-20-9-6-5-8-17(18)20)31-22-13-21(19(27)12-23(22)35-4)30-24(34)10-7-11-33(2)3/h5-10,12-15,28H,11H2,1-4H3,(H,30,34)(H,29,31,32)/b10-7+
InChIKeyYASFFZCZXLLUIE-JXMROGBWSA-N
MW474.54 g/mol
LogP4.88
Rot. Bonds8

About (E)-4-(dimethylamino)-N-[2-fluoro-5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide

(E)-4-(dimethylamino)-N-[2-fluoro-5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide (PubChem CID 171103788) has the molecular formula C26H27FN6O2 and a molecular weight of 474.54 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[2-fluoro-5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[2-fluoro-5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide
PubChem CID171103788
Molecular FormulaC26H27FN6O2
Molecular Weight474.54 g/mol
Exact Mass474.22
IUPAC Name(E)-4-(dimethylamino)-N-[2-fluoro-5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide
SMILESCOc1cc(F)c(NC(=O)/C=C/CN(C)C)cc1Nc1ncc(C)c(-c2c[nH]c3ccccc23)n1
InChIInChI=1S/C26H27FN6O2/c1-16-14-29-26(32-25(16)18-15-28-20-9-6-5-8-17(18)20)31-22-13-21(19(27)12-23(22)35-4)30-24(34)10-7-11-33(2)3/h5-10,12-15,28H,11H2,1-4H3,(H,30,34)(H,29,31,32)/b10-7+
InChIKeyYASFFZCZXLLUIE-JXMROGBWSA-N
XLogP4.88
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(dimethylamino)-N-[5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,4-dimethoxyphenyl]but-2-enamide
CID 171103705
N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 74221473
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 122534345
(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-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 74221538
N-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]-2-fluorophenyl]-4-(dimethylamino)but-2-enamide
CID 154046663
methyl 2-[4-[3-(dimethylamino)propyl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate
CID 155176447
4-[4-(dimethylamino)but-2-enoylamino]-N-[3-[[5-methyl-4-(5-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 123212519
1-chloro-1-fluoroethane;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]formamide;formaldehyde;N-methylpropan-2-amine
CID 142342796
(E)-4-(dimethylamino)-N-[4-[1-[3-[[5-methyl-4-(5-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]anilino]ethenyl]phenyl]but-2-enamide
CID 161302527
(E)-N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 170699203
N-[4-(cyclopropylsulfonimidoyl)-2-methoxyphenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine
CID 156576308

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[2-fluoro-5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[2-fluoro-5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide (CID 171103788) is (E)-4-(dimethylamino)-N-[2-fluoro-5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[2-fluoro-5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[2-fluoro-5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide is COc1cc(F)c(NC(=O)/C=C/CN(C)C)cc1Nc1ncc(C)c(-c2c[nH]c3ccccc23)n1.
What is the InChIKey of (E)-4-(dimethylamino)-N-[2-fluoro-5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide?
The InChIKey is YASFFZCZXLLUIE-JXMROGBWSA-N. The full InChI is InChI=1S/C26H27FN6O2/c1-16-14-29-26(32-25(16)18-15-28-20-9-6-5-8-17(18)20)31-22-13-21(19(27)12-23(22)35-4)30-24(34)10-7-11-33(2)3/h5-10,12-15,28H,11H2,1-4H3,(H,30,34)(H,29,31,32)/b10-7+.
What are the key properties of (E)-4-(dimethylamino)-N-[2-fluoro-5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide?
(E)-4-(dimethylamino)-N-[2-fluoro-5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide has a molecular weight of 474.54 g/mol, XLogP of 4.88, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[2-fluoro-5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide is sourced from PubChem (CID 171103788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).