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

C32H39F3N8O3 — CID 71143480

IUPAC4-[[[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
SMILESCOc1cc(N2CCN(C3CCN(CCO)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2cccc3c2CC(=O)N3)n1
InChIInChI=1S/C32H39F3N8O3/c1-46-28-17-23(43-13-11-42(12-14-43)22-7-9-41(10-8-22)15-16-44)5-6-27(28)39-31-37-20-25(32(33,34)35)30(40-31)36-19-21-3-2-4-26-24(21)18-29(45)38-26/h2-6,17,20,22,44H,7-16,18-19H2,1H3,(H,38,45)(H2,36,37,39,40)
InChIKeyGIRQHYVBUFJBEW-UHFFFAOYSA-N
MW640.71 g/mol
LogP3.93
Rot. Bonds10

About 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

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 (PubChem CID 71143480) has the molecular formula C32H39F3N8O3 and a molecular weight of 640.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[[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
PubChem CID71143480
Molecular FormulaC32H39F3N8O3
Molecular Weight640.71 g/mol
Exact Mass640.31
IUPAC Name4-[[[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
SMILESCOc1cc(N2CCN(C3CCN(CCO)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2cccc3c2CC(=O)N3)n1
InChIInChI=1S/C32H39F3N8O3/c1-46-28-17-23(43-13-11-42(12-14-43)22-7-9-41(10-8-22)15-16-44)5-6-27(28)39-31-37-20-25(32(33,34)35)30(40-31)36-19-21-3-2-4-26-24(21)18-29(45)38-26/h2-6,17,20,22,44H,7-16,18-19H2,1H3,(H,38,45)(H2,36,37,39,40)
InChIKeyGIRQHYVBUFJBEW-UHFFFAOYSA-N
XLogP3.93
TPSA118.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.71
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(N2CCN(C3CCN(CCO)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(NCc2cccc3c2CC(=O)N3)n1.
What is the InChIKey of 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?
The InChIKey is GIRQHYVBUFJBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N8O3/c1-46-28-17-23(43-13-11-42(12-14-43)22-7-9-41(10-8-22)15-16-44)5-6-27(28)39-31-37-20-25(32(33,34)35)30(40-31)36-19-21-3-2-4-26-24(21)18-29(45)38-26/h2-6,17,20,22,44H,7-16,18-19H2,1H3,(H,38,45)(H2,36,37,39,40).
What are the key properties of 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?
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 has a molecular weight of 640.71 g/mol, XLogP of 3.93, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71143480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).