2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-4-(3-methylsulfonylanilino)pyrimidine-5-carbonitrile

C24H27N7O2S — CID 134131357

IUPAC2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-4-(3-methylsulfonylanilino)pyrimidine-5-carbonitrile
SMILESCc1cc(Nc2ncc(C#N)c(Nc3cccc(S(C)(=O)=O)c3)n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C24H27N7O2S/c1-17-13-20(7-8-22(17)31-11-9-30(2)10-12-31)28-24-26-16-18(15-25)23(29-24)27-19-5-4-6-21(14-19)34(3,32)33/h4-8,13-14,16H,9-12H2,1-3H3,(H2,26,27,28,29)
InChIKeyZHYKRULWUVEWBG-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.30
Rot. Bonds6

About 2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-4-(3-methylsulfonylanilino)pyrimidine-5-carbonitrile

2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-4-(3-methylsulfonylanilino)pyrimidine-5-carbonitrile (PubChem CID 134131357) has the molecular formula C24H27N7O2S and a molecular weight of 477.59 g/mol. Its IUPAC name is 2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-4-(3-methylsulfonylanilino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-4-(3-methylsulfonylanilino)pyrimidine-5-carbonitrile
PubChem CID134131357
Molecular FormulaC24H27N7O2S
Molecular Weight477.59 g/mol
Exact Mass477.19
IUPAC Name2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-4-(3-methylsulfonylanilino)pyrimidine-5-carbonitrile
SMILESCc1cc(Nc2ncc(C#N)c(Nc3cccc(S(C)(=O)=O)c3)n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C24H27N7O2S/c1-17-13-20(7-8-22(17)31-11-9-30(2)10-12-31)28-24-26-16-18(15-25)23(29-24)27-19-5-4-6-21(14-19)34(3,32)33/h4-8,13-14,16H,9-12H2,1-3H3,(H2,26,27,28,29)
InChIKeyZHYKRULWUVEWBG-UHFFFAOYSA-N
XLogP3.30
TPSA114.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-4-(3-methylsulfonylanilino)pyrimidine-5-carbonitrile?
The IUPAC name of 2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-4-(3-methylsulfonylanilino)pyrimidine-5-carbonitrile (CID 134131357) is 2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-4-(3-methylsulfonylanilino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-4-(3-methylsulfonylanilino)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-4-(3-methylsulfonylanilino)pyrimidine-5-carbonitrile is Cc1cc(Nc2ncc(C#N)c(Nc3cccc(S(C)(=O)=O)c3)n2)ccc1N1CCN(C)CC1.
What is the InChIKey of 2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-4-(3-methylsulfonylanilino)pyrimidine-5-carbonitrile?
The InChIKey is ZHYKRULWUVEWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2S/c1-17-13-20(7-8-22(17)31-11-9-30(2)10-12-31)28-24-26-16-18(15-25)23(29-24)27-19-5-4-6-21(14-19)34(3,32)33/h4-8,13-14,16H,9-12H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-4-(3-methylsulfonylanilino)pyrimidine-5-carbonitrile?
2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-4-(3-methylsulfonylanilino)pyrimidine-5-carbonitrile has a molecular weight of 477.59 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-4-(3-methylsulfonylanilino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 134131357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).