ethyl 2-[amino-[3-[[2-amino-5-chloro-6-(4-morpholin-4-ylphenyl)-3-pyridinyl]amino]-3-oxopropanoyl]amino]acetate

C22H27ClN6O5 — CID 129055368

IUPACethyl 2-[amino-[3-[[2-amino-5-chloro-6-(4-morpholin-4-ylphenyl)-3-pyridinyl]amino]-3-oxopropanoyl]amino]acetate
SMILESCCOC(=O)CN(N)C(=O)CC(=O)Nc1cc(Cl)c(-c2ccc(N3CCOCC3)cc2)nc1N
InChIInChI=1S/C22H27ClN6O5/c1-2-34-20(32)13-29(25)19(31)12-18(30)26-17-11-16(23)21(27-22(17)24)14-3-5-15(6-4-14)28-7-9-33-10-8-28/h3-6,11H,2,7-10,12-13,25H2,1H3,(H2,24,27)(H,26,30)
InChIKeyILVUXWQCKLVMBT-UHFFFAOYSA-N
MW490.95 g/mol
LogP1.41
Rot. Bonds8

About ethyl 2-[amino-[3-[[2-amino-5-chloro-6-(4-morpholin-4-ylphenyl)-3-pyridinyl]amino]-3-oxopropanoyl]amino]acetate

ethyl 2-[amino-[3-[[2-amino-5-chloro-6-(4-morpholin-4-ylphenyl)-3-pyridinyl]amino]-3-oxopropanoyl]amino]acetate (PubChem CID 129055368) has the molecular formula C22H27ClN6O5 and a molecular weight of 490.95 g/mol. Its IUPAC name is ethyl 2-[amino-[3-[[2-amino-5-chloro-6-(4-morpholin-4-ylphenyl)-3-pyridinyl]amino]-3-oxopropanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[amino-[3-[[2-amino-5-chloro-6-(4-morpholin-4-ylphenyl)-3-pyridinyl]amino]-3-oxopropanoyl]amino]acetate
PubChem CID129055368
Molecular FormulaC22H27ClN6O5
Molecular Weight490.95 g/mol
Exact Mass490.17
IUPAC Nameethyl 2-[amino-[3-[[2-amino-5-chloro-6-(4-morpholin-4-ylphenyl)-3-pyridinyl]amino]-3-oxopropanoyl]amino]acetate
SMILESCCOC(=O)CN(N)C(=O)CC(=O)Nc1cc(Cl)c(-c2ccc(N3CCOCC3)cc2)nc1N
InChIInChI=1S/C22H27ClN6O5/c1-2-34-20(32)13-29(25)19(31)12-18(30)26-17-11-16(23)21(27-22(17)24)14-3-5-15(6-4-14)28-7-9-33-10-8-28/h3-6,11H,2,7-10,12-13,25H2,1H3,(H2,24,27)(H,26,30)
InChIKeyILVUXWQCKLVMBT-UHFFFAOYSA-N
XLogP1.41
TPSA153.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.95
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[amino-[3-[[2-amino-5-chloro-6-(4-morpholin-4-ylphenyl)-3-pyridinyl]amino]-3-oxopropanoyl]amino]acetate with MolForge

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Related Compounds

3-[[2-amino-5-chloro-6-(4-morpholin-4-ylphenyl)-3-pyridinyl]amino]-3-oxopropanoic acid;2-[[2-[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]acetyl]amino]acetic acid;5-chloro-6-(4-morpholin-4-ylphenyl)pyridine-2,3-diamine;3-ethoxy-3-oxopropanoic acid;ethyl 3-[[2-amino-5-chloro-6-(4-morpholin-4-ylphenyl)-3-pyridinyl]amino]-3-oxopropanoate;ethyl 2-[[3-[[2-amino-5-chloro-6-(4-morpholin-4-ylphenyl)-3-pyridinyl]amino]-3-oxopropanoyl]amino]acetate;ethyl 2-[[2-[6-chloro-5-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]acetyl]amino]acetate
CID 161355299
2-chloro-N-(2-chloro-5-morpholin-4-ylphenyl)acetamide
CID 43822469
N-(2-amino-6-morpholin-4-yl-3-pyridinyl)propanamide
CID 110178379
N-(5-chloro-2-methylphenyl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]acetamide
CID 1166107
2-(4-chlorophenoxy)-N-(2-methyl-5-morpholin-4-ylphenyl)acetamide
CID 110362472
N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-morpholin-4-ylphenyl)acetamide
CID 110427902
N',N'-diethyl-N-(2-morpholin-4-ylphenyl)propanediamide
CID 108951131
1-(2-bromo-5-morpholin-4-ylphenyl)-3-ethoxyurea
CID 126831122
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-(2-methyl-4-morpholin-4-ylphenyl)acetamide
CID 39267184
N-(2,4-dimorpholin-4-ylphenyl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide
CID 112808713
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-ethoxyacetate
CID 2564028
ethyl 3-[4-[4-[(2,6-dichlorophenyl)carbamoyl]piperazin-1-yl]anilino]-3-oxopropanoate
CID 58258592

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[amino-[3-[[2-amino-5-chloro-6-(4-morpholin-4-ylphenyl)-3-pyridinyl]amino]-3-oxopropanoyl]amino]acetate?
The IUPAC name of ethyl 2-[amino-[3-[[2-amino-5-chloro-6-(4-morpholin-4-ylphenyl)-3-pyridinyl]amino]-3-oxopropanoyl]amino]acetate (CID 129055368) is ethyl 2-[amino-[3-[[2-amino-5-chloro-6-(4-morpholin-4-ylphenyl)-3-pyridinyl]amino]-3-oxopropanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[amino-[3-[[2-amino-5-chloro-6-(4-morpholin-4-ylphenyl)-3-pyridinyl]amino]-3-oxopropanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[amino-[3-[[2-amino-5-chloro-6-(4-morpholin-4-ylphenyl)-3-pyridinyl]amino]-3-oxopropanoyl]amino]acetate is CCOC(=O)CN(N)C(=O)CC(=O)Nc1cc(Cl)c(-c2ccc(N3CCOCC3)cc2)nc1N.
What is the InChIKey of ethyl 2-[amino-[3-[[2-amino-5-chloro-6-(4-morpholin-4-ylphenyl)-3-pyridinyl]amino]-3-oxopropanoyl]amino]acetate?
The InChIKey is ILVUXWQCKLVMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O5/c1-2-34-20(32)13-29(25)19(31)12-18(30)26-17-11-16(23)21(27-22(17)24)14-3-5-15(6-4-14)28-7-9-33-10-8-28/h3-6,11H,2,7-10,12-13,25H2,1H3,(H2,24,27)(H,26,30).
What are the key properties of ethyl 2-[amino-[3-[[2-amino-5-chloro-6-(4-morpholin-4-ylphenyl)-3-pyridinyl]amino]-3-oxopropanoyl]amino]acetate?
ethyl 2-[amino-[3-[[2-amino-5-chloro-6-(4-morpholin-4-ylphenyl)-3-pyridinyl]amino]-3-oxopropanoyl]amino]acetate has a molecular weight of 490.95 g/mol, XLogP of 1.41, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[amino-[3-[[2-amino-5-chloro-6-(4-morpholin-4-ylphenyl)-3-pyridinyl]amino]-3-oxopropanoyl]amino]acetate is sourced from PubChem (CID 129055368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).