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

C35H43F3N8O3 — CID 71143486

IUPAC4-[[[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
SMILESCOc1cc(N2CCN(C3CCN(C4CCOCC4)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2cccc3c2CC(=O)N3)n1
InChIInChI=1S/C35H43F3N8O3/c1-48-31-19-26(46-15-13-45(14-16-46)24-7-11-44(12-8-24)25-9-17-49-18-10-25)5-6-30(31)42-34-40-22-28(35(36,37)38)33(43-34)39-21-23-3-2-4-29-27(23)20-32(47)41-29/h2-6,19,22,24-25H,7-18,20-21H2,1H3,(H,41,47)(H2,39,40,42,43)
InChIKeyFAFJVVHCXDGKHI-UHFFFAOYSA-N
MW680.78 g/mol
LogP5.12
Rot. Bonds9

About 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

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 (PubChem CID 71143486) has the molecular formula C35H43F3N8O3 and a molecular weight of 680.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[[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
PubChem CID71143486
Molecular FormulaC35H43F3N8O3
Molecular Weight680.78 g/mol
Exact Mass680.34
IUPAC Name4-[[[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
SMILESCOc1cc(N2CCN(C3CCN(C4CCOCC4)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2cccc3c2CC(=O)N3)n1
InChIInChI=1S/C35H43F3N8O3/c1-48-31-19-26(46-15-13-45(14-16-46)24-7-11-44(12-8-24)25-9-17-49-18-10-25)5-6-30(31)42-34-40-22-28(35(36,37)38)33(43-34)39-21-23-3-2-4-29-27(23)20-32(47)41-29/h2-6,19,22,24-25H,7-18,20-21H2,1H3,(H,41,47)(H2,39,40,42,43)
InChIKeyFAFJVVHCXDGKHI-UHFFFAOYSA-N
XLogP5.12
TPSA107.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.78
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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-[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-[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-[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-[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-[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
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
1-[3-[[2-[2-ethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]imidazolidin-2-one
CID 177204333
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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(N2CCN(C3CCN(C4CCOCC4)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2cccc3c2CC(=O)N3)n1.
What is the InChIKey of 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?
The InChIKey is FAFJVVHCXDGKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F3N8O3/c1-48-31-19-26(46-15-13-45(14-16-46)24-7-11-44(12-8-24)25-9-17-49-18-10-25)5-6-30(31)42-34-40-22-28(35(36,37)38)33(43-34)39-21-23-3-2-4-29-27(23)20-32(47)41-29/h2-6,19,22,24-25H,7-18,20-21H2,1H3,(H,41,47)(H2,39,40,42,43).
What are the key properties of 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?
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 has a molecular weight of 680.78 g/mol, XLogP of 5.12, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71143486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).