3-[2-[5-amino-2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]-N,N-dimethylindole-1-sulfonamide

C26H32F2N8O3S — CID 121280122

IUPAC3-[2-[5-amino-2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]-N,N-dimethylindole-1-sulfonamide
SMILESCN(C)CCN(C)c1cc(OC(F)F)c(Nc2nccc(-c3cn(S(=O)(=O)N(C)C)c4ccccc34)n2)cc1N
InChIInChI=1S/C26H32F2N8O3S/c1-33(2)12-13-35(5)23-15-24(39-25(27)28)21(14-19(23)29)32-26-30-11-10-20(31-26)18-16-36(40(37,38)34(3)4)22-9-7-6-8-17(18)22/h6-11,14-16,25H,12-13,29H2,1-5H3,(H,30,31,32)
InChIKeyLRCVYCFQSZNJIB-UHFFFAOYSA-N
MW574.66 g/mol
LogP3.68
Rot. Bonds11

About 3-[2-[5-amino-2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]-N,N-dimethylindole-1-sulfonamide

3-[2-[5-amino-2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]-N,N-dimethylindole-1-sulfonamide (PubChem CID 121280122) has the molecular formula C26H32F2N8O3S and a molecular weight of 574.66 g/mol. Its IUPAC name is 3-[2-[5-amino-2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]-N,N-dimethylindole-1-sulfonamide.

Molecular Properties

Compound Name3-[2-[5-amino-2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]-N,N-dimethylindole-1-sulfonamide
PubChem CID121280122
Molecular FormulaC26H32F2N8O3S
Molecular Weight574.66 g/mol
Exact Mass574.23
IUPAC Name3-[2-[5-amino-2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]-N,N-dimethylindole-1-sulfonamide
SMILESCN(C)CCN(C)c1cc(OC(F)F)c(Nc2nccc(-c3cn(S(=O)(=O)N(C)C)c4ccccc34)n2)cc1N
InChIInChI=1S/C26H32F2N8O3S/c1-33(2)12-13-35(5)23-15-24(39-25(27)28)21(14-19(23)29)32-26-30-11-10-20(31-26)18-16-36(40(37,38)34(3)4)22-9-7-6-8-17(18)22/h6-11,14-16,25H,12-13,29H2,1-5H3,(H,30,31,32)
InChIKeyLRCVYCFQSZNJIB-UHFFFAOYSA-N
XLogP3.68
TPSA121.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.66
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-[2-[5-amino-2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]-N,N-dimethylindole-1-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 3-[2-[5-amino-2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]-N,N-dimethylindole-1-sulfonamide?
The IUPAC name of 3-[2-[5-amino-2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]-N,N-dimethylindole-1-sulfonamide (CID 121280122) is 3-[2-[5-amino-2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]-N,N-dimethylindole-1-sulfonamide.
What is the SMILES notation for 3-[2-[5-amino-2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]-N,N-dimethylindole-1-sulfonamide?
The canonical SMILES for 3-[2-[5-amino-2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]-N,N-dimethylindole-1-sulfonamide is CN(C)CCN(C)c1cc(OC(F)F)c(Nc2nccc(-c3cn(S(=O)(=O)N(C)C)c4ccccc34)n2)cc1N.
What is the InChIKey of 3-[2-[5-amino-2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]-N,N-dimethylindole-1-sulfonamide?
The InChIKey is LRCVYCFQSZNJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N8O3S/c1-33(2)12-13-35(5)23-15-24(39-25(27)28)21(14-19(23)29)32-26-30-11-10-20(31-26)18-16-36(40(37,38)34(3)4)22-9-7-6-8-17(18)22/h6-11,14-16,25H,12-13,29H2,1-5H3,(H,30,31,32).
What are the key properties of 3-[2-[5-amino-2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]-N,N-dimethylindole-1-sulfonamide?
3-[2-[5-amino-2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]-N,N-dimethylindole-1-sulfonamide has a molecular weight of 574.66 g/mol, XLogP of 3.68, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-amino-2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]-N,N-dimethylindole-1-sulfonamide is sourced from PubChem (CID 121280122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).