(E)-4-(dimethylamino)-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide

C25H24N6O2 — CID 134152887

IUPAC(E)-4-(dimethylamino)-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Oc4ccccc4)cc3)ncnc2cn1
InChIInChI=1S/C25H24N6O2/c1-31(2)14-6-9-24(32)30-23-15-21-22(16-26-23)27-17-28-25(21)29-18-10-12-20(13-11-18)33-19-7-4-3-5-8-19/h3-13,15-17H,14H2,1-2H3,(H,26,30,32)(H,27,28,29)/b9-6+
InChIKeyHNYGKXWZBOTZFA-RMKNXTFCSA-N
MW440.51 g/mol
LogP4.62
Rot. Bonds8

About (E)-4-(dimethylamino)-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide

(E)-4-(dimethylamino)-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide (PubChem CID 134152887) has the molecular formula C25H24N6O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
PubChem CID134152887
Molecular FormulaC25H24N6O2
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC Name(E)-4-(dimethylamino)-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Oc4ccccc4)cc3)ncnc2cn1
InChIInChI=1S/C25H24N6O2/c1-31(2)14-6-9-24(32)30-23-15-21-22(16-26-23)27-17-28-25(21)29-18-10-12-20(13-11-18)33-19-7-4-3-5-8-19/h3-13,15-17H,14H2,1-2H3,(H,26,30,32)(H,27,28,29)/b9-6+
InChIKeyHNYGKXWZBOTZFA-RMKNXTFCSA-N
XLogP4.62
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide with MolForge

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Related Compounds

N-(1-(8-((3-methyl-4-((1-methyl-1H-benzo(d)imidazol-5-yl)oxy)phenyl)amino)pyrimido(5,4-d)pyrimidin-2-yl)piperidin-4-yl)acrylamide
CID 160283094
4-[2-(ethylamino)pyrido[3,2-d]pyrimidin-4-yl]-7-methoxy-3,4-dihydroquinoxalin-2(1H)-one
CID 156599543
N-(4-Phenoxyphenyl)-4-quinazolinamine
CID 712152
N-(4-methoxyphenyl)-2-pyridin-4-ylquinazolin-4-amine
CID 877998
Vuf5574
CID 4046493
4-N-(4-methoxyphenyl)pyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328062
8-ethyl-2-(4-methoxyphenylamino)-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330211
C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 30
CID 5330216
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 57
CID 5330243
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 59
CID 5330245
4-[4-(4-Methoxyphenyl)piperazin-1-Yl]-2-(Pyridin-2-Yl)quinazoline
CID 58279815
N-(4-((2-((4-(4-Methylpiperazin-1-Yl)phenyl)amino)-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl)oxy)phenyl)acrylamide
CID 122490483

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide (CID 134152887) is (E)-4-(dimethylamino)-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide is CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Oc4ccccc4)cc3)ncnc2cn1.
What is the InChIKey of (E)-4-(dimethylamino)-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide?
The InChIKey is HNYGKXWZBOTZFA-RMKNXTFCSA-N. The full InChI is InChI=1S/C25H24N6O2/c1-31(2)14-6-9-24(32)30-23-15-21-22(16-26-23)27-17-28-25(21)29-18-10-12-20(13-11-18)33-19-7-4-3-5-8-19/h3-13,15-17H,14H2,1-2H3,(H,26,30,32)(H,27,28,29)/b9-6+.
What are the key properties of (E)-4-(dimethylamino)-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide?
(E)-4-(dimethylamino)-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide has a molecular weight of 440.51 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[4-(4-phenoxyanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide is sourced from PubChem (CID 134152887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).