1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]ethanone

C20H21FN6O — CID 72704132

IUPAC1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2cc(F)cc(-c3ccc4ncnc(N)c4n3)c2)CC1
InChIInChI=1S/C20H21FN6O/c1-13(28)27-6-4-26(5-7-27)11-14-8-15(10-16(21)9-14)17-2-3-18-19(25-17)20(22)24-12-23-18/h2-3,8-10,12H,4-7,11H2,1H3,(H2,22,23,24)
InChIKeyKIUDZWARVUFIBA-UHFFFAOYSA-N
MW380.43 g/mol
LogP2.08
Rot. Bonds3

About 1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]ethanone

1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 72704132) has the molecular formula C20H21FN6O and a molecular weight of 380.43 g/mol. Its IUPAC name is 1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]ethanone
PubChem CID72704132
Molecular FormulaC20H21FN6O
Molecular Weight380.43 g/mol
Exact Mass380.18
IUPAC Name1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2cc(F)cc(-c3ccc4ncnc(N)c4n3)c2)CC1
InChIInChI=1S/C20H21FN6O/c1-13(28)27-6-4-26(5-7-27)11-14-8-15(10-16(21)9-14)17-2-3-18-19(25-17)20(22)24-12-23-18/h2-3,8-10,12H,4-7,11H2,1H3,(H2,22,23,24)
InChIKeyKIUDZWARVUFIBA-UHFFFAOYSA-N
XLogP2.08
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]ethanone (CID 72704132) is 1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2cc(F)cc(-c3ccc4ncnc(N)c4n3)c2)CC1.
What is the InChIKey of 1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is KIUDZWARVUFIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O/c1-13(28)27-6-4-26(5-7-27)11-14-8-15(10-16(21)9-14)17-2-3-18-19(25-17)20(22)24-12-23-18/h2-3,8-10,12H,4-7,11H2,1H3,(H2,22,23,24).
What are the key properties of 1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]ethanone?
1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 380.43 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluorophenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 72704132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).