1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-2-one

C25H26FN5O2 — CID 58447901

IUPAC1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-2-one
SMILESCC(=O)N1CCN(c2ccc(CC(=O)Cc3cnc(-c4ccnc(C)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C25H26FN5O2/c1-17-11-20(5-6-27-17)25-24(26)13-19(15-29-25)12-23(33)14-21-3-4-22(16-28-21)31-9-7-30(8-10-31)18(2)32/h3-6,11,13,15-16H,7-10,12,14H2,1-2H3
InChIKeyHLEIYYPEAKMJJI-UHFFFAOYSA-N
MW447.51 g/mol
LogP3.01
Rot. Bonds6

About 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-2-one

1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-2-one (PubChem CID 58447901) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-2-one.

Molecular Properties

Compound Name1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-2-one
PubChem CID58447901
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC Name1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-2-one
SMILESCC(=O)N1CCN(c2ccc(CC(=O)Cc3cnc(-c4ccnc(C)c4)c(F)c3)nc2)CC1
InChIInChI=1S/C25H26FN5O2/c1-17-11-20(5-6-27-17)25-24(26)13-19(15-29-25)12-23(33)14-21-3-4-22(16-28-21)31-9-7-30(8-10-31)18(2)32/h3-6,11,13,15-16H,7-10,12,14H2,1-2H3
InChIKeyHLEIYYPEAKMJJI-UHFFFAOYSA-N
XLogP3.01
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-2-one?
The IUPAC name of 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-2-one (CID 58447901) is 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-2-one.
What is the SMILES notation for 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-2-one?
The canonical SMILES for 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-2-one is CC(=O)N1CCN(c2ccc(CC(=O)Cc3cnc(-c4ccnc(C)c4)c(F)c3)nc2)CC1.
What is the InChIKey of 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-2-one?
The InChIKey is HLEIYYPEAKMJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2/c1-17-11-20(5-6-27-17)25-24(26)13-19(15-29-25)12-23(33)14-21-3-4-22(16-28-21)31-9-7-30(8-10-31)18(2)32/h3-6,11,13,15-16H,7-10,12,14H2,1-2H3.
What are the key properties of 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-2-one?
1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-2-one has a molecular weight of 447.51 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[5-fluoro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]propan-2-one is sourced from PubChem (CID 58447901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).