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

C33H41F3N8O2 — CID 57407126

IUPAC4-[[[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
SMILESCOc1cc(N2CCC(N3CCC(N(C)C)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2cccc3c2CC(=O)N3)n1
InChIInChI=1S/C33H41F3N8O2/c1-42(2)22-9-13-43(14-10-22)23-11-15-44(16-12-23)24-7-8-28(29(17-24)46-3)40-32-38-20-26(33(34,35)36)31(41-32)37-19-21-5-4-6-27-25(21)18-30(45)39-27/h4-8,17,20,22-23H,9-16,18-19H2,1-3H3,(H,39,45)(H2,37,38,40,41)
InChIKeyCMSICTOOAXXSOW-UHFFFAOYSA-N
MW638.74 g/mol
LogP5.35
Rot. Bonds9

About 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

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 (PubChem CID 57407126) has the molecular formula C33H41F3N8O2 and a molecular weight of 638.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[[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
PubChem CID57407126
Molecular FormulaC33H41F3N8O2
Molecular Weight638.74 g/mol
Exact Mass638.33
IUPAC Name4-[[[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
SMILESCOc1cc(N2CCC(N3CCC(N(C)C)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2cccc3c2CC(=O)N3)n1
InChIInChI=1S/C33H41F3N8O2/c1-42(2)22-9-13-43(14-10-22)23-11-15-44(16-12-23)24-7-8-28(29(17-24)46-3)40-32-38-20-26(33(34,35)36)31(41-32)37-19-21-5-4-6-27-25(21)18-30(45)39-27/h4-8,17,20,22-23H,9-16,18-19H2,1-3H3,(H,39,45)(H2,37,38,40,41)
InChIKeyCMSICTOOAXXSOW-UHFFFAOYSA-N
XLogP5.35
TPSA97.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.74
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-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-[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-[(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-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 71143441
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-[2-methoxy-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-1,3-dihydroindol-2-one
CID 159758793
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
N-[3-[[4-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 175129349
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 170547389
2-(2-methoxy-4-piperazin-1-ylanilino)-4-[2-[(sulfinatoamino)methyl]anilino]-5-(trifluoromethyl)pyrimidine
CID 170310251

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(N2CCC(N3CCC(N(C)C)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2cccc3c2CC(=O)N3)n1.
What is the InChIKey of 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?
The InChIKey is CMSICTOOAXXSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F3N8O2/c1-42(2)22-9-13-43(14-10-22)23-11-15-44(16-12-23)24-7-8-28(29(17-24)46-3)40-32-38-20-26(33(34,35)36)31(41-32)37-19-21-5-4-6-27-25(21)18-30(45)39-27/h4-8,17,20,22-23H,9-16,18-19H2,1-3H3,(H,39,45)(H2,37,38,40,41).
What are the key properties of 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?
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 has a molecular weight of 638.74 g/mol, XLogP of 5.35, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57407126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).