(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide

C16H14ClN5O — CID 108859903

IUPAC(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide
SMILESCc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(N)cc2Cl)cn1
InChIInChI=1S/C16H14ClN5O/c1-10-2-4-13(9-20-10)21-8-11(7-18)16(23)22-15-5-3-12(19)6-14(15)17/h2-6,8-9,21H,19H2,1H3,(H,22,23)/b11-8-
InChIKeyTXGVJCVWGCVZMQ-FLIBITNWSA-N
MW327.78 g/mol
LogP3.08
Rot. Bonds4

About (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide

(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide (PubChem CID 108859903) has the molecular formula C16H14ClN5O and a molecular weight of 327.78 g/mol. Its IUPAC name is (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide
PubChem CID108859903
Molecular FormulaC16H14ClN5O
Molecular Weight327.78 g/mol
Exact Mass327.09
IUPAC Name(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide
SMILESCc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(N)cc2Cl)cn1
InChIInChI=1S/C16H14ClN5O/c1-10-2-4-13(9-20-10)21-8-11(7-18)16(23)22-15-5-3-12(19)6-14(15)17/h2-6,8-9,21H,19H2,1H3,(H,22,23)/b11-8-
InChIKeyTXGVJCVWGCVZMQ-FLIBITNWSA-N
XLogP3.08
TPSA103.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide
CID 108829065
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(4-methylanilino)prop-2-enamide
CID 108859211
(Z)-2-cyano-N-(2-cyanophenyl)-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide
CID 108826838
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[(4-methyl-2-pyridinyl)amino]prop-2-enamide
CID 108859805
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(2-methylanilino)prop-2-enamide
CID 108859233
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(ethylamino)prop-2-enamide
CID 108859513
(Z)-2-cyano-N-(2-methoxy-5-methylphenyl)-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide
CID 108858434
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108859491
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[4-(4-methylpiperazin-1-yl)anilino]prop-2-enamide
CID 108859625
(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide
CID 108852839
(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]-N-(2-nitrophenyl)prop-2-enamide
CID 108816772
ethyl 4-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]benzoate
CID 108824230

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide?
The IUPAC name of (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide (CID 108859903) is (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide?
The canonical SMILES for (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide is Cc1ccc(N/C=C(/C#N)C(=O)Nc2ccc(N)cc2Cl)cn1.
What is the InChIKey of (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide?
The InChIKey is TXGVJCVWGCVZMQ-FLIBITNWSA-N. The full InChI is InChI=1S/C16H14ClN5O/c1-10-2-4-13(9-20-10)21-8-11(7-18)16(23)22-15-5-3-12(19)6-14(15)17/h2-6,8-9,21H,19H2,1H3,(H,22,23)/b11-8-.
What are the key properties of (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide?
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide has a molecular weight of 327.78 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enamide is sourced from PubChem (CID 108859903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).