1-[3-[2-[5-amino-2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]-2-methyl-2,3-dihydroindol-1-yl]ethanone

C27H33F2N7O2 — CID 162567186

IUPAC1-[3-[2-[5-amino-2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]-2-methyl-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2C(c2ccnc(Nc3cc(N)c(N(C)CCN(C)C)cc3OC(F)F)n2)C1C
InChIInChI=1S/C27H33F2N7O2/c1-16-25(18-8-6-7-9-22(18)36(16)17(2)37)20-10-11-31-27(32-20)33-21-14-19(30)23(15-24(21)38-26(28)29)35(5)13-12-34(3)4/h6-11,14-16,25-26H,12-13,30H2,1-5H3,(H,31,32,33)
InChIKeyKMEIBRFKTIZPRA-UHFFFAOYSA-N
MW525.60 g/mol
LogP4.29
Rot. Bonds9

About 1-[3-[2-[5-amino-2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]-2-methyl-2,3-dihydroindol-1-yl]ethanone

1-[3-[2-[5-amino-2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]-2-methyl-2,3-dihydroindol-1-yl]ethanone (PubChem CID 162567186) has the molecular formula C27H33F2N7O2 and a molecular weight of 525.60 g/mol. Its IUPAC name is 1-[3-[2-[5-amino-2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]-2-methyl-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[2-[5-amino-2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]-2-methyl-2,3-dihydroindol-1-yl]ethanone
PubChem CID162567186
Molecular FormulaC27H33F2N7O2
Molecular Weight525.60 g/mol
Exact Mass525.27
IUPAC Name1-[3-[2-[5-amino-2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]-2-methyl-2,3-dihydroindol-1-yl]ethanone
SMILESCC(=O)N1c2ccccc2C(c2ccnc(Nc3cc(N)c(N(C)CCN(C)C)cc3OC(F)F)n2)C1C
InChIInChI=1S/C27H33F2N7O2/c1-16-25(18-8-6-7-9-22(18)36(16)17(2)37)20-10-11-31-27(32-20)33-21-14-19(30)23(15-24(21)38-26(28)29)35(5)13-12-34(3)4/h6-11,14-16,25-26H,12-13,30H2,1-5H3,(H,31,32,33)
InChIKeyKMEIBRFKTIZPRA-UHFFFAOYSA-N
XLogP4.29
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[3-[2-[5-amino-2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]-2-methyl-2,3-dihydroindol-1-yl]ethanone 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 1-[3-[2-[5-amino-2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The IUPAC name of 1-[3-[2-[5-amino-2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]-2-methyl-2,3-dihydroindol-1-yl]ethanone (CID 162567186) is 1-[3-[2-[5-amino-2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]-2-methyl-2,3-dihydroindol-1-yl]ethanone.
What is the SMILES notation for 1-[3-[2-[5-amino-2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The canonical SMILES for 1-[3-[2-[5-amino-2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]-2-methyl-2,3-dihydroindol-1-yl]ethanone is CC(=O)N1c2ccccc2C(c2ccnc(Nc3cc(N)c(N(C)CCN(C)C)cc3OC(F)F)n2)C1C.
What is the InChIKey of 1-[3-[2-[5-amino-2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]-2-methyl-2,3-dihydroindol-1-yl]ethanone?
The InChIKey is KMEIBRFKTIZPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N7O2/c1-16-25(18-8-6-7-9-22(18)36(16)17(2)37)20-10-11-31-27(32-20)33-21-14-19(30)23(15-24(21)38-26(28)29)35(5)13-12-34(3)4/h6-11,14-16,25-26H,12-13,30H2,1-5H3,(H,31,32,33).
What are the key properties of 1-[3-[2-[5-amino-2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]-2-methyl-2,3-dihydroindol-1-yl]ethanone?
1-[3-[2-[5-amino-2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]-2-methyl-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 525.60 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[5-amino-2-(difluoromethoxy)-4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-4-yl]-2-methyl-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 162567186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).