1-[2-[amino-(6-methyl-2-pyridinyl)amino]ethyl]-3-[4-(3-quinoxalin-2-ylprop-2-enoyl)phenyl]urea

C26H25N7O2 — CID 67013532

IUPAC1-[2-[amino-(6-methyl-2-pyridinyl)amino]ethyl]-3-[4-(3-quinoxalin-2-ylprop-2-enoyl)phenyl]urea
SMILESCc1cccc(N(N)CCNC(=O)Nc2ccc(C(=O)C=Cc3cnc4ccccc4n3)cc2)n1
InChIInChI=1S/C26H25N7O2/c1-18-5-4-8-25(30-18)33(27)16-15-28-26(35)32-20-11-9-19(10-12-20)24(34)14-13-21-17-29-22-6-2-3-7-23(22)31-21/h2-14,17H,15-16,27H2,1H3,(H2,28,32,35)
InChIKeyHGRHSFHZGZXLHG-UHFFFAOYSA-N
MW467.53 g/mol
LogP3.73
Rot. Bonds8

About 1-[2-[amino-(6-methyl-2-pyridinyl)amino]ethyl]-3-[4-(3-quinoxalin-2-ylprop-2-enoyl)phenyl]urea

1-[2-[amino-(6-methyl-2-pyridinyl)amino]ethyl]-3-[4-(3-quinoxalin-2-ylprop-2-enoyl)phenyl]urea (PubChem CID 67013532) has the molecular formula C26H25N7O2 and a molecular weight of 467.53 g/mol. Its IUPAC name is 1-[2-[amino-(6-methyl-2-pyridinyl)amino]ethyl]-3-[4-(3-quinoxalin-2-ylprop-2-enoyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[amino-(6-methyl-2-pyridinyl)amino]ethyl]-3-[4-(3-quinoxalin-2-ylprop-2-enoyl)phenyl]urea
PubChem CID67013532
Molecular FormulaC26H25N7O2
Molecular Weight467.53 g/mol
Exact Mass467.21
IUPAC Name1-[2-[amino-(6-methyl-2-pyridinyl)amino]ethyl]-3-[4-(3-quinoxalin-2-ylprop-2-enoyl)phenyl]urea
SMILESCc1cccc(N(N)CCNC(=O)Nc2ccc(C(=O)C=Cc3cnc4ccccc4n3)cc2)n1
InChIInChI=1S/C26H25N7O2/c1-18-5-4-8-25(30-18)33(27)16-15-28-26(35)32-20-11-9-19(10-12-20)24(34)14-13-21-17-29-22-6-2-3-7-23(22)31-21/h2-14,17H,15-16,27H2,1H3,(H2,28,32,35)
InChIKeyHGRHSFHZGZXLHG-UHFFFAOYSA-N
XLogP3.73
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-quinoxalin-2-ylprop-2-en-1-one
CID 84906464
1-[2-[2-(benzenesulfonyl)hydrazinyl]ethyl]-3-[4-(3-quinolin-2-ylprop-2-enoyl)phenyl]urea
CID 67013064
N-prop-2-enyl-3-quinoxalin-2-ylprop-2-enamide
CID 4883206
N,N-dimethyl-2-[4-[(E)-3-quinoxalin-2-ylprop-2-enoyl]phenoxy]acetamide
CID 9033770
(E)-1-[4-[3-(dimethylamino)pyrazole-1-carbonyl]phenyl]-3-quinoxalin-2-ylprop-2-en-1-one
CID 11560333
(E)-N-propyl-3-quinoxalin-2-ylprop-2-enamide
CID 29292325
(E)-1-(3-hydroxyphenyl)-3-quinoxalin-2-ylprop-2-en-1-one
CID 9033180
N-[2-[[4-(3-pyridin-2-ylprop-2-enoyl)phenyl]carbamoylamino]ethyl]pyridine-3-carboxamide
CID 67013433
(E)-1-(3-methoxyphenyl)-3-quinoxalin-2-ylprop-2-en-1-one
CID 9028030
N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-quinoxalin-2-ylprop-2-enamide
CID 3371220
N,N-dimethyl-1-[4-(3-quinoxalin-2-ylprop-2-enoyl)benzoyl]piperidine-4-carboxamide
CID 67014900
(E)-N-(4-methylpentyl)-3-quinoxalin-2-ylprop-2-enamide
CID 33075877

Frequently Asked Questions

What is the IUPAC name of 1-[2-[amino-(6-methyl-2-pyridinyl)amino]ethyl]-3-[4-(3-quinoxalin-2-ylprop-2-enoyl)phenyl]urea?
The IUPAC name of 1-[2-[amino-(6-methyl-2-pyridinyl)amino]ethyl]-3-[4-(3-quinoxalin-2-ylprop-2-enoyl)phenyl]urea (CID 67013532) is 1-[2-[amino-(6-methyl-2-pyridinyl)amino]ethyl]-3-[4-(3-quinoxalin-2-ylprop-2-enoyl)phenyl]urea.
What is the SMILES notation for 1-[2-[amino-(6-methyl-2-pyridinyl)amino]ethyl]-3-[4-(3-quinoxalin-2-ylprop-2-enoyl)phenyl]urea?
The canonical SMILES for 1-[2-[amino-(6-methyl-2-pyridinyl)amino]ethyl]-3-[4-(3-quinoxalin-2-ylprop-2-enoyl)phenyl]urea is Cc1cccc(N(N)CCNC(=O)Nc2ccc(C(=O)C=Cc3cnc4ccccc4n3)cc2)n1.
What is the InChIKey of 1-[2-[amino-(6-methyl-2-pyridinyl)amino]ethyl]-3-[4-(3-quinoxalin-2-ylprop-2-enoyl)phenyl]urea?
The InChIKey is HGRHSFHZGZXLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O2/c1-18-5-4-8-25(30-18)33(27)16-15-28-26(35)32-20-11-9-19(10-12-20)24(34)14-13-21-17-29-22-6-2-3-7-23(22)31-21/h2-14,17H,15-16,27H2,1H3,(H2,28,32,35).
What are the key properties of 1-[2-[amino-(6-methyl-2-pyridinyl)amino]ethyl]-3-[4-(3-quinoxalin-2-ylprop-2-enoyl)phenyl]urea?
1-[2-[amino-(6-methyl-2-pyridinyl)amino]ethyl]-3-[4-(3-quinoxalin-2-ylprop-2-enoyl)phenyl]urea has a molecular weight of 467.53 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[amino-(6-methyl-2-pyridinyl)amino]ethyl]-3-[4-(3-quinoxalin-2-ylprop-2-enoyl)phenyl]urea is sourced from PubChem (CID 67013532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).