(E)-N-[2-[3-[2-[2-(4-morpholin-4-ylphenyl)hydrazinyl]pyrimidin-4-yl]anilino]-2-oxoethyl]but-2-enamide

C26H29N7O3 — CID 165176071

IUPAC(E)-N-[2-[3-[2-[2-(4-morpholin-4-ylphenyl)hydrazinyl]pyrimidin-4-yl]anilino]-2-oxoethyl]but-2-enamide
SMILESC/C=C/C(=O)NCC(=O)Nc1cccc(-c2ccnc(NNc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C26H29N7O3/c1-2-4-24(34)28-18-25(35)29-21-6-3-5-19(17-21)23-11-12-27-26(30-23)32-31-20-7-9-22(10-8-20)33-13-15-36-16-14-33/h2-12,17,31H,13-16,18H2,1H3,(H,28,34)(H,29,35)(H,27,30,32)/b4-2+
InChIKeyCHJFENHKUSLIBV-DUXPYHPUSA-N
MW487.56 g/mol
LogP3.05
Rot. Bonds9

About (E)-N-[2-[3-[2-[2-(4-morpholin-4-ylphenyl)hydrazinyl]pyrimidin-4-yl]anilino]-2-oxoethyl]but-2-enamide

(E)-N-[2-[3-[2-[2-(4-morpholin-4-ylphenyl)hydrazinyl]pyrimidin-4-yl]anilino]-2-oxoethyl]but-2-enamide (PubChem CID 165176071) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is (E)-N-[2-[3-[2-[2-(4-morpholin-4-ylphenyl)hydrazinyl]pyrimidin-4-yl]anilino]-2-oxoethyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[3-[2-[2-(4-morpholin-4-ylphenyl)hydrazinyl]pyrimidin-4-yl]anilino]-2-oxoethyl]but-2-enamide
PubChem CID165176071
Molecular FormulaC26H29N7O3
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC Name(E)-N-[2-[3-[2-[2-(4-morpholin-4-ylphenyl)hydrazinyl]pyrimidin-4-yl]anilino]-2-oxoethyl]but-2-enamide
SMILESC/C=C/C(=O)NCC(=O)Nc1cccc(-c2ccnc(NNc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C26H29N7O3/c1-2-4-24(34)28-18-25(35)29-21-6-3-5-19(17-21)23-11-12-27-26(30-23)32-31-20-7-9-22(10-8-20)33-13-15-36-16-14-33/h2-12,17,31H,13-16,18H2,1H3,(H,28,34)(H,29,35)(H,27,30,32)/b4-2+
InChIKeyCHJFENHKUSLIBV-DUXPYHPUSA-N
XLogP3.05
TPSA120.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-N-[2-[3-[2-[2-(4-morpholin-4-ylphenyl)hydrazinyl]pyrimidin-4-yl]anilino]-2-oxoethyl]but-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyano-N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 25062228
N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 162658060
(E)-N-[3-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-2-enamide
CID 162662254
N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
CID 118341949
2-(4-methylpiperazin-1-yl)-N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]acetamide
CID 67006440
2-cyano-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 25060146
3-methyl-N-[3-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]phenyl]butanamide
CID 118341803
4-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 145490173
4-(3-morpholin-4-ylphenyl)-N-[4-(triazol-1-yl)phenyl]pyrimidin-2-amine
CID 44627580
N-[4-(3-fluoro-5-morpholin-4-ylphenyl)pyrimidin-2-yl]-2-(4-fluorophenyl)acetamide
CID 117077961
2-[(3-methylphenyl)carbamoylamino]-N-[1-(4-morpholin-4-ylphenyl)ethyl]acetamide
CID 48681572
N-(aminomethyl)-2-methoxy-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 70864466

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[3-[2-[2-(4-morpholin-4-ylphenyl)hydrazinyl]pyrimidin-4-yl]anilino]-2-oxoethyl]but-2-enamide?
The IUPAC name of (E)-N-[2-[3-[2-[2-(4-morpholin-4-ylphenyl)hydrazinyl]pyrimidin-4-yl]anilino]-2-oxoethyl]but-2-enamide (CID 165176071) is (E)-N-[2-[3-[2-[2-(4-morpholin-4-ylphenyl)hydrazinyl]pyrimidin-4-yl]anilino]-2-oxoethyl]but-2-enamide.
What is the SMILES notation for (E)-N-[2-[3-[2-[2-(4-morpholin-4-ylphenyl)hydrazinyl]pyrimidin-4-yl]anilino]-2-oxoethyl]but-2-enamide?
The canonical SMILES for (E)-N-[2-[3-[2-[2-(4-morpholin-4-ylphenyl)hydrazinyl]pyrimidin-4-yl]anilino]-2-oxoethyl]but-2-enamide is C/C=C/C(=O)NCC(=O)Nc1cccc(-c2ccnc(NNc3ccc(N4CCOCC4)cc3)n2)c1.
What is the InChIKey of (E)-N-[2-[3-[2-[2-(4-morpholin-4-ylphenyl)hydrazinyl]pyrimidin-4-yl]anilino]-2-oxoethyl]but-2-enamide?
The InChIKey is CHJFENHKUSLIBV-DUXPYHPUSA-N. The full InChI is InChI=1S/C26H29N7O3/c1-2-4-24(34)28-18-25(35)29-21-6-3-5-19(17-21)23-11-12-27-26(30-23)32-31-20-7-9-22(10-8-20)33-13-15-36-16-14-33/h2-12,17,31H,13-16,18H2,1H3,(H,28,34)(H,29,35)(H,27,30,32)/b4-2+.
What are the key properties of (E)-N-[2-[3-[2-[2-(4-morpholin-4-ylphenyl)hydrazinyl]pyrimidin-4-yl]anilino]-2-oxoethyl]but-2-enamide?
(E)-N-[2-[3-[2-[2-(4-morpholin-4-ylphenyl)hydrazinyl]pyrimidin-4-yl]anilino]-2-oxoethyl]but-2-enamide has a molecular weight of 487.56 g/mol, XLogP of 3.05, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[3-[2-[2-(4-morpholin-4-ylphenyl)hydrazinyl]pyrimidin-4-yl]anilino]-2-oxoethyl]but-2-enamide is sourced from PubChem (CID 165176071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).