1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[2-[(5-oxopyrrolidin-3-yl)methylamino]pyrimidin-5-yl]indazol-3-one

C26H27FN6O3 — CID 160704471

IUPAC1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[2-[(5-oxopyrrolidin-3-yl)methylamino]pyrimidin-5-yl]indazol-3-one
SMILESCC(F)Oc1ccccc1Cn1c2cc(-c3cnc(NCC4CNC(=O)C4)nc3)ccc2c(=O)n1C
InChIInChI=1S/C26H27FN6O3/c1-16(27)36-23-6-4-3-5-19(23)15-33-22-10-18(7-8-21(22)25(35)32(33)2)20-13-30-26(31-14-20)29-12-17-9-24(34)28-11-17/h3-8,10,13-14,16-17H,9,11-12,15H2,1-2H3,(H,28,34)(H,29,30,31)
InChIKeyRRZBFVXBZGKCPL-UHFFFAOYSA-N
MW490.54 g/mol
LogP3.09
Rot. Bonds8

About 1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[2-[(5-oxopyrrolidin-3-yl)methylamino]pyrimidin-5-yl]indazol-3-one

1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[2-[(5-oxopyrrolidin-3-yl)methylamino]pyrimidin-5-yl]indazol-3-one (PubChem CID 160704471) has the molecular formula C26H27FN6O3 and a molecular weight of 490.54 g/mol. Its IUPAC name is 1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[2-[(5-oxopyrrolidin-3-yl)methylamino]pyrimidin-5-yl]indazol-3-one.

Molecular Properties

Compound Name1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[2-[(5-oxopyrrolidin-3-yl)methylamino]pyrimidin-5-yl]indazol-3-one
PubChem CID160704471
Molecular FormulaC26H27FN6O3
Molecular Weight490.54 g/mol
Exact Mass490.21
IUPAC Name1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[2-[(5-oxopyrrolidin-3-yl)methylamino]pyrimidin-5-yl]indazol-3-one
SMILESCC(F)Oc1ccccc1Cn1c2cc(-c3cnc(NCC4CNC(=O)C4)nc3)ccc2c(=O)n1C
InChIInChI=1S/C26H27FN6O3/c1-16(27)36-23-6-4-3-5-19(23)15-33-22-10-18(7-8-21(22)25(35)32(33)2)20-13-30-26(31-14-20)29-12-17-9-24(34)28-11-17/h3-8,10,13-14,16-17H,9,11-12,15H2,1-2H3,(H,28,34)(H,29,30,31)
InChIKeyRRZBFVXBZGKCPL-UHFFFAOYSA-N
XLogP3.09
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[2-[(5-oxopyrrolidin-3-yl)methylamino]pyrimidin-5-yl]indazol-3-one?
The IUPAC name of 1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[2-[(5-oxopyrrolidin-3-yl)methylamino]pyrimidin-5-yl]indazol-3-one (CID 160704471) is 1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[2-[(5-oxopyrrolidin-3-yl)methylamino]pyrimidin-5-yl]indazol-3-one.
What is the SMILES notation for 1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[2-[(5-oxopyrrolidin-3-yl)methylamino]pyrimidin-5-yl]indazol-3-one?
The canonical SMILES for 1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[2-[(5-oxopyrrolidin-3-yl)methylamino]pyrimidin-5-yl]indazol-3-one is CC(F)Oc1ccccc1Cn1c2cc(-c3cnc(NCC4CNC(=O)C4)nc3)ccc2c(=O)n1C.
What is the InChIKey of 1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[2-[(5-oxopyrrolidin-3-yl)methylamino]pyrimidin-5-yl]indazol-3-one?
The InChIKey is RRZBFVXBZGKCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O3/c1-16(27)36-23-6-4-3-5-19(23)15-33-22-10-18(7-8-21(22)25(35)32(33)2)20-13-30-26(31-14-20)29-12-17-9-24(34)28-11-17/h3-8,10,13-14,16-17H,9,11-12,15H2,1-2H3,(H,28,34)(H,29,30,31).
What are the key properties of 1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[2-[(5-oxopyrrolidin-3-yl)methylamino]pyrimidin-5-yl]indazol-3-one?
1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[2-[(5-oxopyrrolidin-3-yl)methylamino]pyrimidin-5-yl]indazol-3-one has a molecular weight of 490.54 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1-fluoroethoxy)phenyl]methyl]-2-methyl-6-[2-[(5-oxopyrrolidin-3-yl)methylamino]pyrimidin-5-yl]indazol-3-one is sourced from PubChem (CID 160704471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).