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

C33H42F3N7O3 — CID 71143471

IUPAC4-[[[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
SMILESCOc1cc(N2CCC(NCC(C)(C)OC)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2cccc3c2C(C)(C)C(=O)N3)n1
InChIInChI=1S/C33H42F3N7O3/c1-31(2,46-6)19-39-21-12-14-43(15-13-21)22-10-11-24(26(16-22)45-5)41-30-38-18-23(33(34,35)36)28(42-30)37-17-20-8-7-9-25-27(20)32(3,4)29(44)40-25/h7-11,16,18,21,39H,12-15,17,19H2,1-6H3,(H,40,44)(H2,37,38,41,42)
InChIKeyBYYHDTSVOYWYEW-UHFFFAOYSA-N
MW641.74 g/mol
LogP6.07
Rot. Bonds11

About 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

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 (PubChem CID 71143471) has the molecular formula C33H42F3N7O3 and a molecular weight of 641.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[[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
PubChem CID71143471
Molecular FormulaC33H42F3N7O3
Molecular Weight641.74 g/mol
Exact Mass641.33
IUPAC Name4-[[[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
SMILESCOc1cc(N2CCC(NCC(C)(C)OC)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2cccc3c2C(C)(C)C(=O)N3)n1
InChIInChI=1S/C33H42F3N7O3/c1-31(2,46-6)19-39-21-12-14-43(15-13-21)22-10-11-24(26(16-22)45-5)41-30-38-18-23(33(34,35)36)28(42-30)37-17-20-8-7-9-25-27(20)32(3,4)29(44)40-25/h7-11,16,18,21,39H,12-15,17,19H2,1-6H3,(H,40,44)(H2,37,38,41,42)
InChIKeyBYYHDTSVOYWYEW-UHFFFAOYSA-N
XLogP6.07
TPSA112.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.74
LogP ≤ 56.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
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-[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
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-[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
2-(2-methoxy-4-piperazin-1-ylanilino)-4-[2-[(sulfinatoamino)methyl]anilino]-5-(trifluoromethyl)pyrimidine
CID 170310251
4-[2-[2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-inden-2-one
CID 157125703

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(N2CCC(NCC(C)(C)OC)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2cccc3c2C(C)(C)C(=O)N3)n1.
What is the InChIKey of 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?
The InChIKey is BYYHDTSVOYWYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F3N7O3/c1-31(2,46-6)19-39-21-12-14-43(15-13-21)22-10-11-24(26(16-22)45-5)41-30-38-18-23(33(34,35)36)28(42-30)37-17-20-8-7-9-25-27(20)32(3,4)29(44)40-25/h7-11,16,18,21,39H,12-15,17,19H2,1-6H3,(H,40,44)(H2,37,38,41,42).
What are the key properties of 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?
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 has a molecular weight of 641.74 g/mol, XLogP of 6.07, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71143471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).