2-[[(2Z)-2-[amino-(3-methyl-2-pyridinyl)amino]-4-methylpenta-2,4-dienoyl]amino]-5-chloro-3-methyl-N-propan-2-ylbenzamide

C23H28ClN5O2 — CID 89202844

IUPAC2-[[(2Z)-2-[amino-(3-methyl-2-pyridinyl)amino]-4-methylpenta-2,4-dienoyl]amino]-5-chloro-3-methyl-N-propan-2-ylbenzamide
SMILESC=C(C)/C=C(/C(=O)Nc1c(C)cc(Cl)cc1C(=O)NC(C)C)N(N)c1ncccc1C
InChIInChI=1S/C23H28ClN5O2/c1-13(2)10-19(29(25)21-15(5)8-7-9-26-21)23(31)28-20-16(6)11-17(24)12-18(20)22(30)27-14(3)4/h7-12,14H,1,25H2,2-6H3,(H,27,30)(H,28,31)/b19-10-
InChIKeyQOWRDGJNOQNCMH-GRSHGNNSSA-N
MW441.96 g/mol
LogP4.27
Rot. Bonds7

About 2-[[(2Z)-2-[amino-(3-methyl-2-pyridinyl)amino]-4-methylpenta-2,4-dienoyl]amino]-5-chloro-3-methyl-N-propan-2-ylbenzamide

2-[[(2Z)-2-[amino-(3-methyl-2-pyridinyl)amino]-4-methylpenta-2,4-dienoyl]amino]-5-chloro-3-methyl-N-propan-2-ylbenzamide (PubChem CID 89202844) has the molecular formula C23H28ClN5O2 and a molecular weight of 441.96 g/mol. Its IUPAC name is 2-[[(2Z)-2-[amino-(3-methyl-2-pyridinyl)amino]-4-methylpenta-2,4-dienoyl]amino]-5-chloro-3-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-[[(2Z)-2-[amino-(3-methyl-2-pyridinyl)amino]-4-methylpenta-2,4-dienoyl]amino]-5-chloro-3-methyl-N-propan-2-ylbenzamide
PubChem CID89202844
Molecular FormulaC23H28ClN5O2
Molecular Weight441.96 g/mol
Exact Mass441.19
IUPAC Name2-[[(2Z)-2-[amino-(3-methyl-2-pyridinyl)amino]-4-methylpenta-2,4-dienoyl]amino]-5-chloro-3-methyl-N-propan-2-ylbenzamide
SMILESC=C(C)/C=C(/C(=O)Nc1c(C)cc(Cl)cc1C(=O)NC(C)C)N(N)c1ncccc1C
InChIInChI=1S/C23H28ClN5O2/c1-13(2)10-19(29(25)21-15(5)8-7-9-26-21)23(31)28-20-16(6)11-17(24)12-18(20)22(30)27-14(3)4/h7-12,14H,1,25H2,2-6H3,(H,27,30)(H,28,31)/b19-10-
InChIKeyQOWRDGJNOQNCMH-GRSHGNNSSA-N
XLogP4.27
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[[(2Z)-2-[amino-(3-chloro-2-pyridinyl)amino]-4-(trifluoromethyl)penta-2,4-dienoyl]amino]-N-tert-butyl-3,5-dichlorobenzamide
CID 89330497
N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 141361768
5-chloro-2-[1-[(3-chloro-2-pyridinyl)-[(E)-[(1E)-1-methoxyiminobut-3-en-2-ylidene]amino]amino]propan-2-ylamino]-3-methyl-N-propan-2-ylbenzamide;ethane;methanol
CID 143398588
[2-[3-bromo-5-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamoyl]pyrazol-1-yl]-3-pyridinyl]chloranium
CID 153030082
6-[[(Z)-2-[amino-(3-chloro-2-pyridinyl)amino]-5,5,5-trifluoropent-2-enoyl]amino]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 143098836
1-[(1E)-1-chlorobuta-1,3-dienyl]-3-[4-chloro-2-[(methoxyamino)carbamoyl]-6-methylphenyl]-1-(3-chloro-2-pyridinyl)urea
CID 145498257
2-[[4-amino-2-[(3-chloro-2-pyridinyl)imino]-5,5,5-trifluoropent-3-enoyl]amino]-5-chloro-N,3-dimethylbenzamide
CID 173469407
[[5-chloro-2-[[(3-chloro-2-pyridinyl)-[(1Z)-1,2-dichlorobuta-1,3-dienyl]carbamoyl]amino]-3-methylbenzoyl]amino]-(dimethylamino)azanide;yttrium
CID 145498302
N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
CID 11613439
methyl 2-[4-chloro-2-methyl-6-(methylcarbamoyl)anilino]-2-oxoacetate
CID 126500415
N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(oxetan-3-ylsulfanyl)pyrazole-5-carboxamide
CID 150730200
N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(1,1-dioxothietan-3-yl)oxypyrazole-5-carboxamide
CID 155756181

Frequently Asked Questions

What is the IUPAC name of 2-[[(2Z)-2-[amino-(3-methyl-2-pyridinyl)amino]-4-methylpenta-2,4-dienoyl]amino]-5-chloro-3-methyl-N-propan-2-ylbenzamide?
The IUPAC name of 2-[[(2Z)-2-[amino-(3-methyl-2-pyridinyl)amino]-4-methylpenta-2,4-dienoyl]amino]-5-chloro-3-methyl-N-propan-2-ylbenzamide (CID 89202844) is 2-[[(2Z)-2-[amino-(3-methyl-2-pyridinyl)amino]-4-methylpenta-2,4-dienoyl]amino]-5-chloro-3-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-[[(2Z)-2-[amino-(3-methyl-2-pyridinyl)amino]-4-methylpenta-2,4-dienoyl]amino]-5-chloro-3-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for 2-[[(2Z)-2-[amino-(3-methyl-2-pyridinyl)amino]-4-methylpenta-2,4-dienoyl]amino]-5-chloro-3-methyl-N-propan-2-ylbenzamide is C=C(C)/C=C(/C(=O)Nc1c(C)cc(Cl)cc1C(=O)NC(C)C)N(N)c1ncccc1C.
What is the InChIKey of 2-[[(2Z)-2-[amino-(3-methyl-2-pyridinyl)amino]-4-methylpenta-2,4-dienoyl]amino]-5-chloro-3-methyl-N-propan-2-ylbenzamide?
The InChIKey is QOWRDGJNOQNCMH-GRSHGNNSSA-N. The full InChI is InChI=1S/C23H28ClN5O2/c1-13(2)10-19(29(25)21-15(5)8-7-9-26-21)23(31)28-20-16(6)11-17(24)12-18(20)22(30)27-14(3)4/h7-12,14H,1,25H2,2-6H3,(H,27,30)(H,28,31)/b19-10-.
What are the key properties of 2-[[(2Z)-2-[amino-(3-methyl-2-pyridinyl)amino]-4-methylpenta-2,4-dienoyl]amino]-5-chloro-3-methyl-N-propan-2-ylbenzamide?
2-[[(2Z)-2-[amino-(3-methyl-2-pyridinyl)amino]-4-methylpenta-2,4-dienoyl]amino]-5-chloro-3-methyl-N-propan-2-ylbenzamide has a molecular weight of 441.96 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2Z)-2-[amino-(3-methyl-2-pyridinyl)amino]-4-methylpenta-2,4-dienoyl]amino]-5-chloro-3-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 89202844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).