N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

C28H31N7O2S — CID 118889503

IUPACN-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C28H31N7O2S/c1-21-20-29-28(31-22-11-13-25(14-12-22)35-17-15-34(2)16-18-35)32-27(21)30-23-7-6-8-24(19-23)33-38(36,37)26-9-4-3-5-10-26/h3-14,19-20,33H,15-18H2,1-2H3,(H2,29,30,31,32)
InChIKeyPDJOVOWZMKKFLL-UHFFFAOYSA-N
MW529.67 g/mol
LogP4.82
Rot. Bonds8

About N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 118889503) has the molecular formula C28H31N7O2S and a molecular weight of 529.67 g/mol. Its IUPAC name is N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
PubChem CID118889503
Molecular FormulaC28H31N7O2S
Molecular Weight529.67 g/mol
Exact Mass529.23
IUPAC NameN-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C28H31N7O2S/c1-21-20-29-28(31-22-11-13-25(14-12-22)35-17-15-34(2)16-18-35)32-27(21)30-23-7-6-8-24(19-23)33-38(36,37)26-9-4-3-5-10-26/h3-14,19-20,33H,15-18H2,1-2H3,(H2,29,30,31,32)
InChIKeyPDJOVOWZMKKFLL-UHFFFAOYSA-N
XLogP4.82
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.67
LogP ≤ 54.82
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 N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (CID 118889503) is N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is PDJOVOWZMKKFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2S/c1-21-20-29-28(31-22-11-13-25(14-12-22)35-17-15-34(2)16-18-35)32-27(21)30-23-7-6-8-24(19-23)33-38(36,37)26-9-4-3-5-10-26/h3-14,19-20,33H,15-18H2,1-2H3,(H2,29,30,31,32).
What are the key properties of N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 529.67 g/mol, XLogP of 4.82, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 118889503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).