4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-2-one

C21H20F2N8O2 — CID 118446836

IUPAC4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-2-one
SMILESCc1cc(Nc2cc(N3CCNC(=O)C3)nc(Oc3cc(F)c4[nH]c(C)cc4c3F)n2)n[nH]1
InChIInChI=1S/C21H20F2N8O2/c1-10-5-12-19(23)14(7-13(22)20(12)25-10)33-21-27-15(26-16-6-11(2)29-30-16)8-17(28-21)31-4-3-24-18(32)9-31/h5-8,25H,3-4,9H2,1-2H3,(H,24,32)(H2,26,27,28,29,30)
InChIKeyKIDGJSYZSRLOHW-UHFFFAOYSA-N
MW454.44 g/mol
LogP3.05
Rot. Bonds5

About 4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-2-one

4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-2-one (PubChem CID 118446836) has the molecular formula C21H20F2N8O2 and a molecular weight of 454.44 g/mol. Its IUPAC name is 4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-2-one.

Molecular Properties

Compound Name4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-2-one
PubChem CID118446836
Molecular FormulaC21H20F2N8O2
Molecular Weight454.44 g/mol
Exact Mass454.17
IUPAC Name4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-2-one
SMILESCc1cc(Nc2cc(N3CCNC(=O)C3)nc(Oc3cc(F)c4[nH]c(C)cc4c3F)n2)n[nH]1
InChIInChI=1S/C21H20F2N8O2/c1-10-5-12-19(23)14(7-13(22)20(12)25-10)33-21-27-15(26-16-6-11(2)29-30-16)8-17(28-21)31-4-3-24-18(32)9-31/h5-8,25H,3-4,9H2,1-2H3,(H,24,32)(H2,26,27,28,29,30)
InChIKeyKIDGJSYZSRLOHW-UHFFFAOYSA-N
XLogP3.05
TPSA123.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-2-one?
The IUPAC name of 4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-2-one (CID 118446836) is 4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-2-one.
What is the SMILES notation for 4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-2-one?
The canonical SMILES for 4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-2-one is Cc1cc(Nc2cc(N3CCNC(=O)C3)nc(Oc3cc(F)c4[nH]c(C)cc4c3F)n2)n[nH]1.
What is the InChIKey of 4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-2-one?
The InChIKey is KIDGJSYZSRLOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N8O2/c1-10-5-12-19(23)14(7-13(22)20(12)25-10)33-21-27-15(26-16-6-11(2)29-30-16)8-17(28-21)31-4-3-24-18(32)9-31/h5-8,25H,3-4,9H2,1-2H3,(H,24,32)(H2,26,27,28,29,30).
What are the key properties of 4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-2-one?
4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-2-one has a molecular weight of 454.44 g/mol, XLogP of 3.05, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]piperazin-2-one is sourced from PubChem (CID 118446836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).