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

C27H34F3N7O2S — CID 129046530

IUPAC2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)nc1Nc1cccc(NS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C27H34F3N7O2S/c1-18-17-31-25(34-24(18)32-19-7-6-8-21(15-19)35-40(38,39)26(2,3)4)33-20-9-10-23(22(16-20)27(28,29)30)37-13-11-36(5)12-14-37/h6-10,15-17,35H,11-14H2,1-5H3,(H2,31,32,33,34)
InChIKeyKBRGDTINSNYYRJ-UHFFFAOYSA-N
MW577.68 g/mol
LogP5.58
Rot. Bonds7

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

2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide (PubChem CID 129046530) has the molecular formula C27H34F3N7O2S and a molecular weight of 577.68 g/mol. Its IUPAC name is 2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide
PubChem CID129046530
Molecular FormulaC27H34F3N7O2S
Molecular Weight577.68 g/mol
Exact Mass577.24
IUPAC Name2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)nc1Nc1cccc(NS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C27H34F3N7O2S/c1-18-17-31-25(34-24(18)32-19-7-6-8-21(15-19)35-40(38,39)26(2,3)4)33-20-9-10-23(22(16-20)27(28,29)30)37-13-11-36(5)12-14-37/h6-10,15-17,35H,11-14H2,1-5H3,(H2,31,32,33,34)
InChIKeyKBRGDTINSNYYRJ-UHFFFAOYSA-N
XLogP5.58
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.68
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide?
The IUPAC name of 2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide (CID 129046530) is 2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide.
What is the SMILES notation for 2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide?
The canonical SMILES for 2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide is Cc1cnc(Nc2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)nc1Nc1cccc(NS(=O)(=O)C(C)(C)C)c1.
What is the InChIKey of 2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide?
The InChIKey is KBRGDTINSNYYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N7O2S/c1-18-17-31-25(34-24(18)32-19-7-6-8-21(15-19)35-40(38,39)26(2,3)4)33-20-9-10-23(22(16-20)27(28,29)30)37-13-11-36(5)12-14-37/h6-10,15-17,35H,11-14H2,1-5H3,(H2,31,32,33,34).
What are the key properties of 2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide?
2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide has a molecular weight of 577.68 g/mol, XLogP of 5.58, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 129046530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).