(E)-but-2-enedioic acid;6-methyl-2-morpholin-4-yl-5-pyridin-4-ylpyridine-3-carbonitrile

C20H20N4O5 — CID 70106086

IUPAC(E)-but-2-enedioic acid;6-methyl-2-morpholin-4-yl-5-pyridin-4-ylpyridine-3-carbonitrile
SMILESCc1nc(N2CCOCC2)c(C#N)cc1-c1ccncc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H16N4O.C4H4O4/c1-12-15(13-2-4-18-5-3-13)10-14(11-17)16(19-12)20-6-8-21-9-7-20;5-3(6)1-2-4(7)8/h2-5,10H,6-9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKWFNMKXFFILFEL-WLHGVMLRSA-N
MW396.40 g/mol
LogP1.87
Rot. Bonds4

About (E)-but-2-enedioic acid;6-methyl-2-morpholin-4-yl-5-pyridin-4-ylpyridine-3-carbonitrile

(E)-but-2-enedioic acid;6-methyl-2-morpholin-4-yl-5-pyridin-4-ylpyridine-3-carbonitrile (PubChem CID 70106086) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;6-methyl-2-morpholin-4-yl-5-pyridin-4-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;6-methyl-2-morpholin-4-yl-5-pyridin-4-ylpyridine-3-carbonitrile
PubChem CID70106086
Molecular FormulaC20H20N4O5
Molecular Weight396.40 g/mol
Exact Mass396.14
IUPAC Name(E)-but-2-enedioic acid;6-methyl-2-morpholin-4-yl-5-pyridin-4-ylpyridine-3-carbonitrile
SMILESCc1nc(N2CCOCC2)c(C#N)cc1-c1ccncc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H16N4O.C4H4O4/c1-12-15(13-2-4-18-5-3-13)10-14(11-17)16(19-12)20-6-8-21-9-7-20;5-3(6)1-2-4(7)8/h2-5,10H,6-9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKWFNMKXFFILFEL-WLHGVMLRSA-N
XLogP1.87
TPSA136.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-amino-6-morpholin-4-yl-5-pyridin-4-ylpyridine-3-carbonitrile
CID 14832727
5-(4-methylphenyl)-2-morpholin-4-yl-6-phenylpyridine-3-carbonitrile
CID 59338811
6-methyl-5-phenyl-2-piperazin-1-ylpyridine-3-carbonitrile
CID 14011873
6-amino-5-(4-chlorophenyl)-2-morpholin-4-ylpyridine-3-carbonitrile
CID 45028993
(2S,3S,4S,5R,6S)-6-[(3-cyano-6-methyl-5-pyridin-4-yl-2-pyridinyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 156613834
6-morpholin-4-yl-2-pyridin-4-ylpyrimidine-4-carboxylic acid
CID 82170295
4-(6-methyl-2-morpholin-4-yl-5-nitro-3-pyridinyl)benzonitrile
CID 118142109
4-(2-phenyl-5-pyridin-4-ylpyrimidin-4-yl)morpholine
CID 110172397
4-[9-ethyl-2-(6-methyl-5-phenylpyridazin-3-yl)-8-pyridin-4-ylpurin-6-yl]morpholine
CID 168921146
9-ethyl-6-morpholin-4-yl-8-pyridin-4-ylpurine-2-carboxylic acid
CID 168920808
2-methyl-6-morpholin-4-ylpyridine-3-carbonitrile
CID 102544178
3-[3-[2-(3-cyano-4-fluoroanilino)-4-morpholin-4-ylpyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 68641737

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;6-methyl-2-morpholin-4-yl-5-pyridin-4-ylpyridine-3-carbonitrile?
The IUPAC name of (E)-but-2-enedioic acid;6-methyl-2-morpholin-4-yl-5-pyridin-4-ylpyridine-3-carbonitrile (CID 70106086) is (E)-but-2-enedioic acid;6-methyl-2-morpholin-4-yl-5-pyridin-4-ylpyridine-3-carbonitrile.
What is the SMILES notation for (E)-but-2-enedioic acid;6-methyl-2-morpholin-4-yl-5-pyridin-4-ylpyridine-3-carbonitrile?
The canonical SMILES for (E)-but-2-enedioic acid;6-methyl-2-morpholin-4-yl-5-pyridin-4-ylpyridine-3-carbonitrile is Cc1nc(N2CCOCC2)c(C#N)cc1-c1ccncc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;6-methyl-2-morpholin-4-yl-5-pyridin-4-ylpyridine-3-carbonitrile?
The InChIKey is KWFNMKXFFILFEL-WLHGVMLRSA-N. The full InChI is InChI=1S/C16H16N4O.C4H4O4/c1-12-15(13-2-4-18-5-3-13)10-14(11-17)16(19-12)20-6-8-21-9-7-20;5-3(6)1-2-4(7)8/h2-5,10H,6-9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;6-methyl-2-morpholin-4-yl-5-pyridin-4-ylpyridine-3-carbonitrile?
(E)-but-2-enedioic acid;6-methyl-2-morpholin-4-yl-5-pyridin-4-ylpyridine-3-carbonitrile has a molecular weight of 396.40 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;6-methyl-2-morpholin-4-yl-5-pyridin-4-ylpyridine-3-carbonitrile is sourced from PubChem (CID 70106086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).