4-methoxy-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]benzonitrile

C24H25N5O — CID 71540618

IUPAC4-methoxy-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]benzonitrile
SMILESCOc1ccc(C#N)cc1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C24H25N5O/c1-28-11-13-29(14-12-28)21-6-4-20(5-7-21)27-24-16-19(9-10-26-24)22-15-18(17-25)3-8-23(22)30-2/h3-10,15-16H,11-14H2,1-2H3,(H,26,27)
InChIKeyQABZWIZUOWNALE-UHFFFAOYSA-N
MW399.50 g/mol
LogP4.12
Rot. Bonds5

About 4-methoxy-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]benzonitrile

4-methoxy-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]benzonitrile (PubChem CID 71540618) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is 4-methoxy-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-methoxy-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]benzonitrile
PubChem CID71540618
Molecular FormulaC24H25N5O
Molecular Weight399.50 g/mol
Exact Mass399.21
IUPAC Name4-methoxy-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]benzonitrile
SMILESCOc1ccc(C#N)cc1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C24H25N5O/c1-28-11-13-29(14-12-28)21-6-4-20(5-7-21)27-24-16-19(9-10-26-24)22-15-18(17-25)3-8-23(22)30-2/h3-10,15-16H,11-14H2,1-2H3,(H,26,27)
InChIKeyQABZWIZUOWNALE-UHFFFAOYSA-N
XLogP4.12
TPSA64.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]benzonitrile?
The IUPAC name of 4-methoxy-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]benzonitrile (CID 71540618) is 4-methoxy-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]benzonitrile.
What is the SMILES notation for 4-methoxy-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]benzonitrile?
The canonical SMILES for 4-methoxy-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]benzonitrile is COc1ccc(C#N)cc1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)c1.
What is the InChIKey of 4-methoxy-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]benzonitrile?
The InChIKey is QABZWIZUOWNALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O/c1-28-11-13-29(14-12-28)21-6-4-20(5-7-21)27-24-16-19(9-10-26-24)22-15-18(17-25)3-8-23(22)30-2/h3-10,15-16H,11-14H2,1-2H3,(H,26,27).
What are the key properties of 4-methoxy-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]benzonitrile?
4-methoxy-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]benzonitrile has a molecular weight of 399.50 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-4-pyridinyl]benzonitrile is sourced from PubChem (CID 71540618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).