3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-2-cyano-N-(4-methoxyphenyl)-3-oxopropanamide

C20H19ClN4O4 — CID 166183942

IUPAC3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-2-cyano-N-(4-methoxyphenyl)-3-oxopropanamide
SMILESCOc1ccc(NC(=O)C(C#N)C(=O)c2cc(Cl)nc(N3CCOCC3)c2)cc1
InChIInChI=1S/C20H19ClN4O4/c1-28-15-4-2-14(3-5-15)23-20(27)16(12-22)19(26)13-10-17(21)24-18(11-13)25-6-8-29-9-7-25/h2-5,10-11,16H,6-9H2,1H3,(H,23,27)
InChIKeyGZEWMNZMMHSHKZ-UHFFFAOYSA-N
MW414.85 g/mol
LogP2.54
Rot. Bonds6

About 3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-2-cyano-N-(4-methoxyphenyl)-3-oxopropanamide

3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-2-cyano-N-(4-methoxyphenyl)-3-oxopropanamide (PubChem CID 166183942) has the molecular formula C20H19ClN4O4 and a molecular weight of 414.85 g/mol. Its IUPAC name is 3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-2-cyano-N-(4-methoxyphenyl)-3-oxopropanamide.

Molecular Properties

Compound Name3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-2-cyano-N-(4-methoxyphenyl)-3-oxopropanamide
PubChem CID166183942
Molecular FormulaC20H19ClN4O4
Molecular Weight414.85 g/mol
Exact Mass414.11
IUPAC Name3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-2-cyano-N-(4-methoxyphenyl)-3-oxopropanamide
SMILESCOc1ccc(NC(=O)C(C#N)C(=O)c2cc(Cl)nc(N3CCOCC3)c2)cc1
InChIInChI=1S/C20H19ClN4O4/c1-28-15-4-2-14(3-5-15)23-20(27)16(12-22)19(26)13-10-17(21)24-18(11-13)25-6-8-29-9-7-25/h2-5,10-11,16H,6-9H2,1H3,(H,23,27)
InChIKeyGZEWMNZMMHSHKZ-UHFFFAOYSA-N
XLogP2.54
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-(1,4-oxazepan-4-yl)pyridine-4-carboxylic acid
CID 55139980
1-(2,4-dimethoxyphenyl)-3-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea
CID 50753225
1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781363
1-(3-methoxyphenyl)-3-[4-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]urea
CID 50748054
2-cyano-3-(2,2-dichlorocyclopropyl)-N-(4-methoxyphenyl)-3-oxopropanamide
CID 78895490
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-(6-morpholin-4-yl-3-pyridinyl)butanamide
CID 30770667
N-(4-methoxyphenyl)-2-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]propanamide
CID 17491426
(2S)-2-acetamido-N-(4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropanamide
CID 40542048
3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-methylphenyl)-3-oxopropanamide
CID 47052896
1-(4-methoxyphenyl)-3-[4-[(5-morpholin-4-ylpyridazin-3-yl)amino]phenyl]urea
CID 122354960
2-[(R)-[2-(4-methoxyanilino)-2-oxoethyl]sulfinyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 51686054
2-(4-chloro-3-methylphenoxy)-N-(6-morpholin-4-yl-3-pyridinyl)propanamide
CID 55823804

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-2-cyano-N-(4-methoxyphenyl)-3-oxopropanamide?
The IUPAC name of 3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-2-cyano-N-(4-methoxyphenyl)-3-oxopropanamide (CID 166183942) is 3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-2-cyano-N-(4-methoxyphenyl)-3-oxopropanamide.
What is the SMILES notation for 3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-2-cyano-N-(4-methoxyphenyl)-3-oxopropanamide?
The canonical SMILES for 3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-2-cyano-N-(4-methoxyphenyl)-3-oxopropanamide is COc1ccc(NC(=O)C(C#N)C(=O)c2cc(Cl)nc(N3CCOCC3)c2)cc1.
What is the InChIKey of 3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-2-cyano-N-(4-methoxyphenyl)-3-oxopropanamide?
The InChIKey is GZEWMNZMMHSHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O4/c1-28-15-4-2-14(3-5-15)23-20(27)16(12-22)19(26)13-10-17(21)24-18(11-13)25-6-8-29-9-7-25/h2-5,10-11,16H,6-9H2,1H3,(H,23,27).
What are the key properties of 3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-2-cyano-N-(4-methoxyphenyl)-3-oxopropanamide?
3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-2-cyano-N-(4-methoxyphenyl)-3-oxopropanamide has a molecular weight of 414.85 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-2-cyano-N-(4-methoxyphenyl)-3-oxopropanamide is sourced from PubChem (CID 166183942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).