1-[4-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluoro-N-methylanilino]piperidin-1-yl]ethanone

C21H23FN6O — CID 122602469

IUPAC1-[4-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluoro-N-methylanilino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N(C)c2cc(F)cc(-c3ccc4ncnc(N)c4n3)c2)CC1
InChIInChI=1S/C21H23FN6O/c1-13(29)28-7-5-16(6-8-28)27(2)17-10-14(9-15(22)11-17)18-3-4-19-20(26-18)21(23)25-12-24-19/h3-4,9-12,16H,5-8H2,1-2H3,(H2,23,24,25)
InChIKeyZGNBVEAYOQVFPQ-UHFFFAOYSA-N
MW394.45 g/mol
LogP2.86
Rot. Bonds3

About 1-[4-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluoro-N-methylanilino]piperidin-1-yl]ethanone

1-[4-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluoro-N-methylanilino]piperidin-1-yl]ethanone (PubChem CID 122602469) has the molecular formula C21H23FN6O and a molecular weight of 394.45 g/mol. Its IUPAC name is 1-[4-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluoro-N-methylanilino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluoro-N-methylanilino]piperidin-1-yl]ethanone
PubChem CID122602469
Molecular FormulaC21H23FN6O
Molecular Weight394.45 g/mol
Exact Mass394.19
IUPAC Name1-[4-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluoro-N-methylanilino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(N(C)c2cc(F)cc(-c3ccc4ncnc(N)c4n3)c2)CC1
InChIInChI=1S/C21H23FN6O/c1-13(29)28-7-5-16(6-8-28)27(2)17-10-14(9-15(22)11-17)18-3-4-19-20(26-18)21(23)25-12-24-19/h3-4,9-12,16H,5-8H2,1-2H3,(H2,23,24,25)
InChIKeyZGNBVEAYOQVFPQ-UHFFFAOYSA-N
XLogP2.86
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.86
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-fluoro-N-methylanilino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluoro-N-methylanilino]piperidin-1-yl]ethanone (CID 122602469) is 1-[4-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluoro-N-methylanilino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluoro-N-methylanilino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluoro-N-methylanilino]piperidin-1-yl]ethanone is CC(=O)N1CCC(N(C)c2cc(F)cc(-c3ccc4ncnc(N)c4n3)c2)CC1.
What is the InChIKey of 1-[4-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluoro-N-methylanilino]piperidin-1-yl]ethanone?
The InChIKey is ZGNBVEAYOQVFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O/c1-13(29)28-7-5-16(6-8-28)27(2)17-10-14(9-15(22)11-17)18-3-4-19-20(26-18)21(23)25-12-24-19/h3-4,9-12,16H,5-8H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[4-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluoro-N-methylanilino]piperidin-1-yl]ethanone?
1-[4-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-5-fluoro-N-methylanilino]piperidin-1-yl]ethanone has a molecular weight of 394.45 g/mol, XLogP of 2.86, 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-fluoro-N-methylanilino]piperidin-1-yl]ethanone is sourced from PubChem (CID 122602469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).