4-[[[2-[4-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one

C31H38F3N7O3 — CID 71143503

IUPAC4-[[[2-[4-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one
SMILESCOc1cc(N2CCC(N(C)CCO)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2cccc3c2C(C)(C)C(=O)N3)n1
InChIInChI=1S/C31H38F3N7O3/c1-30(2)26-19(6-5-7-24(26)37-28(30)43)17-35-27-22(31(32,33)34)18-36-29(39-27)38-23-9-8-21(16-25(23)44-4)41-12-10-20(11-13-41)40(3)14-15-42/h5-9,16,18,20,42H,10-15,17H2,1-4H3,(H,37,43)(H2,35,36,38,39)
InChIKeyBCLLFLCMNDMHQR-UHFFFAOYSA-N
MW613.69 g/mol
LogP4.98
Rot. Bonds10

About 4-[[[2-[4-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one

4-[[[2-[4-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one (PubChem CID 71143503) has the molecular formula C31H38F3N7O3 and a molecular weight of 613.69 g/mol. Its IUPAC name is 4-[[[2-[4-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name4-[[[2-[4-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one
PubChem CID71143503
Molecular FormulaC31H38F3N7O3
Molecular Weight613.69 g/mol
Exact Mass613.30
IUPAC Name4-[[[2-[4-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one
SMILESCOc1cc(N2CCC(N(C)CCO)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2cccc3c2C(C)(C)C(=O)N3)n1
InChIInChI=1S/C31H38F3N7O3/c1-30(2)26-19(6-5-7-24(26)37-28(30)43)17-35-27-22(31(32,33)34)18-36-29(39-27)38-23-9-8-21(16-25(23)44-4)41-12-10-20(11-13-41)40(3)14-15-42/h5-9,16,18,20,42H,10-15,17H2,1-4H3,(H,37,43)(H2,35,36,38,39)
InChIKeyBCLLFLCMNDMHQR-UHFFFAOYSA-N
XLogP4.98
TPSA114.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.69
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[[[2-[4-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one with MolForge

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Related Compounds

4-[[[2-[2-methoxy-4-[4-[(2-methoxy-2-methylpropyl)amino]piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one
CID 71143471
4-[[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one
CID 57406035
4-[[[2-[2-methoxy-4-[4-(4-methylsulfonylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one
CID 71143431
4-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 71143441
4-[[[2-[4-[4-[4-(dimethylamino)piperidin-1-yl]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1,3-dihydroindol-2-one
CID 57407126
4-[[[2-[4-[4-[1-(2-hydroxyethyl)piperidin-4-yl]piperazin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1,3-dihydroindol-2-one
CID 71143480
benzyl 4-[[4-[(3,3-dimethyl-2-oxo-1H-indol-4-yl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxybenzoate
CID 71143402
4-[[[2-[2-methoxy-4-[4-[1-(oxan-4-yl)piperidin-4-yl]piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1,3-dihydroindol-2-one
CID 71143486
4-[[[2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one
CID 71143485
4-[2-[2-[2-methoxy-4-[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one
CID 158681948
4-[2-[2-[4-[4-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-1,3-dihydroinden-2-one
CID 160620152
1-[4-[3-methoxy-4-[[4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 118121590

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[4-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 4-[[[2-[4-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one (CID 71143503) is 4-[[[2-[4-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 4-[[[2-[4-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 4-[[[2-[4-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one is COc1cc(N2CCC(N(C)CCO)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2cccc3c2C(C)(C)C(=O)N3)n1.
What is the InChIKey of 4-[[[2-[4-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one?
The InChIKey is BCLLFLCMNDMHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N7O3/c1-30(2)26-19(6-5-7-24(26)37-28(30)43)17-35-27-22(31(32,33)34)18-36-29(39-27)38-23-9-8-21(16-25(23)44-4)41-12-10-20(11-13-41)40(3)14-15-42/h5-9,16,18,20,42H,10-15,17H2,1-4H3,(H,37,43)(H2,35,36,38,39).
What are the key properties of 4-[[[2-[4-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one?
4-[[[2-[4-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 613.69 g/mol, XLogP of 4.98, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[4-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 71143503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).