4-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one

C24H21FN6O2 — CID 25132954

IUPAC4-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C24H21FN6O2/c25-20-7-6-16(15-21-17-4-1-2-5-18(17)22(32)29-28-21)14-19(20)23(33)30-10-12-31(13-11-30)24-26-8-3-9-27-24/h1-9,14H,10-13,15H2,(H,29,32)
InChIKeyKXGNSWHPVPEREO-UHFFFAOYSA-N
MW444.47 g/mol
LogP2.41
Rot. Bonds4

About 4-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 25132954) has the molecular formula C24H21FN6O2 and a molecular weight of 444.47 g/mol. Its IUPAC name is 4-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
PubChem CID25132954
Molecular FormulaC24H21FN6O2
Molecular Weight444.47 g/mol
Exact Mass444.17
IUPAC Name4-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C24H21FN6O2/c25-20-7-6-16(15-21-17-4-1-2-5-18(17)22(32)29-28-21)14-19(20)23(33)30-10-12-31(13-11-30)24-26-8-3-9-27-24/h1-9,14H,10-13,15H2,(H,29,32)
InChIKeyKXGNSWHPVPEREO-UHFFFAOYSA-N
XLogP2.41
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (CID 25132954) is 4-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one is O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 4-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is KXGNSWHPVPEREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O2/c25-20-7-6-16(15-21-17-4-1-2-5-18(17)22(32)29-28-21)14-19(20)23(33)30-10-12-31(13-11-30)24-26-8-3-9-27-24/h1-9,14H,10-13,15H2,(H,29,32).
What are the key properties of 4-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 444.47 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 25132954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).