4-(dimethylamino)-N-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide

C26H28N6O2 — CID 75055537

IUPAC4-(dimethylamino)-N-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide
SMILESC#CCOc1cccc(Nc2ncc(C)c(Nc3cccc(NC(=O)C=CCN(C)C)c3)n2)c1
InChIInChI=1S/C26H28N6O2/c1-5-15-34-23-12-7-11-22(17-23)30-26-27-18-19(2)25(31-26)29-21-10-6-9-20(16-21)28-24(33)13-8-14-32(3)4/h1,6-13,16-18H,14-15H2,2-4H3,(H,28,33)(H2,27,29,30,31)
InChIKeyXHDBJRHKTDBWIO-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.34
Rot. Bonds10

About 4-(dimethylamino)-N-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide

4-(dimethylamino)-N-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide (PubChem CID 75055537) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide
PubChem CID75055537
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name4-(dimethylamino)-N-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide
SMILESC#CCOc1cccc(Nc2ncc(C)c(Nc3cccc(NC(=O)C=CCN(C)C)c3)n2)c1
InChIInChI=1S/C26H28N6O2/c1-5-15-34-23-12-7-11-22(17-23)30-26-27-18-19(2)25(31-26)29-21-10-6-9-20(16-21)28-24(33)13-8-14-32(3)4/h1,6-13,16-18H,14-15H2,2-4H3,(H,28,33)(H2,27,29,30,31)
InChIKeyXHDBJRHKTDBWIO-UHFFFAOYSA-N
XLogP4.34
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(dimethylamino)-N-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide with MolForge

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Related Compounds

N-[3-[[2-(3-butoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 148718366
N-[3-[(4-anilino-5-methylpyrimidin-2-yl)amino]phenyl]prop-2-enamide;(E)-4-(dimethylamino)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]but-2-enamide;N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[3-[[4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 161303249
1-[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;(E)-4-(dimethylamino)-N-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide;N-[3-[[5-fluoro-2-[4-(2-hydroxy-2-methylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile
CID 160756032
(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-[3-[[5-chloro-4-(naphthalen-2-ylamino)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(dimethylamino)but-2-enamide
CID 121371244
N-[3-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 138729673
(E)-N-[3-[[5-chloro-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide
CID 127039836
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
N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 89432656
N-[3-[[2-[3-[3-(3-amino-2,2-dimethylpropoxy)-2,2-dimethylpropoxy]anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;ethane
CID 143919297
(E)-4-(dimethylamino)-N-(3-methylphenyl)but-2-enamide
CID 118034064
1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 158077953

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide?
The IUPAC name of 4-(dimethylamino)-N-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide (CID 75055537) is 4-(dimethylamino)-N-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide.
What is the SMILES notation for 4-(dimethylamino)-N-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide?
The canonical SMILES for 4-(dimethylamino)-N-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide is C#CCOc1cccc(Nc2ncc(C)c(Nc3cccc(NC(=O)C=CCN(C)C)c3)n2)c1.
What is the InChIKey of 4-(dimethylamino)-N-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide?
The InChIKey is XHDBJRHKTDBWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-5-15-34-23-12-7-11-22(17-23)30-26-27-18-19(2)25(31-26)29-21-10-6-9-20(16-21)28-24(33)13-8-14-32(3)4/h1,6-13,16-18H,14-15H2,2-4H3,(H,28,33)(H2,27,29,30,31).
What are the key properties of 4-(dimethylamino)-N-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide?
4-(dimethylamino)-N-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide has a molecular weight of 456.55 g/mol, XLogP of 4.34, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide is sourced from PubChem (CID 75055537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).