2-[[5-cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide

C23H24N8O — CID 44526757

IUPAC2-[[5-cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide
SMILESCN1CCN(c2ccc(Nc3ncc(C#N)c(Nc4ccccc4C(N)=O)n3)cc2)CC1
InChIInChI=1S/C23H24N8O/c1-30-10-12-31(13-11-30)18-8-6-17(7-9-18)27-23-26-15-16(14-24)22(29-23)28-20-5-3-2-4-19(20)21(25)32/h2-9,15H,10-13H2,1H3,(H2,25,32)(H2,26,27,28,29)
InChIKeyCMHUUCSQZYWFET-UHFFFAOYSA-N
MW428.50 g/mol
LogP2.69
Rot. Bonds6

About 2-[[5-cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide

2-[[5-cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide (PubChem CID 44526757) has the molecular formula C23H24N8O and a molecular weight of 428.50 g/mol. Its IUPAC name is 2-[[5-cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound Name2-[[5-cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide
PubChem CID44526757
Molecular FormulaC23H24N8O
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Name2-[[5-cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide
SMILESCN1CCN(c2ccc(Nc3ncc(C#N)c(Nc4ccccc4C(N)=O)n3)cc2)CC1
InChIInChI=1S/C23H24N8O/c1-30-10-12-31(13-11-30)18-8-6-17(7-9-18)27-23-26-15-16(14-24)22(29-23)28-20-5-3-2-4-19(20)21(25)32/h2-9,15H,10-13H2,1H3,(H2,25,32)(H2,26,27,28,29)
InChIKeyCMHUUCSQZYWFET-UHFFFAOYSA-N
XLogP2.69
TPSA123.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 2-[[5-cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide?
The IUPAC name of 2-[[5-cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide (CID 44526757) is 2-[[5-cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for 2-[[5-cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for 2-[[5-cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide is CN1CCN(c2ccc(Nc3ncc(C#N)c(Nc4ccccc4C(N)=O)n3)cc2)CC1.
What is the InChIKey of 2-[[5-cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide?
The InChIKey is CMHUUCSQZYWFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O/c1-30-10-12-31(13-11-30)18-8-6-17(7-9-18)27-23-26-15-16(14-24)22(29-23)28-20-5-3-2-4-19(20)21(25)32/h2-9,15H,10-13H2,1H3,(H2,25,32)(H2,26,27,28,29).
What are the key properties of 2-[[5-cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide?
2-[[5-cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide has a molecular weight of 428.50 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 44526757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).