[4-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone

C31H26FN5O2 — CID 54583260

IUPAC[4-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C31H26FN5O2/c1-39-26-12-8-21(9-13-26)27-20-34-30(35-29(27)22-6-10-24(32)11-7-22)31(38)37-16-14-36(15-17-37)25-18-23-4-2-3-5-28(23)33-19-25/h2-13,18-20H,14-17H2,1H3
InChIKeyKELQGFLXZIMADF-UHFFFAOYSA-N
MW519.58 g/mol
LogP5.47
Rot. Bonds5

About [4-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone

[4-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone (PubChem CID 54583260) has the molecular formula C31H26FN5O2 and a molecular weight of 519.58 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone
PubChem CID54583260
Molecular FormulaC31H26FN5O2
Molecular Weight519.58 g/mol
Exact Mass519.21
IUPAC Name[4-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C31H26FN5O2/c1-39-26-12-8-21(9-13-26)27-20-34-30(35-29(27)22-6-10-24(32)11-7-22)31(38)37-16-14-36(15-17-37)25-18-23-4-2-3-5-28(23)33-19-25/h2-13,18-20H,14-17H2,1H3
InChIKeyKELQGFLXZIMADF-UHFFFAOYSA-N
XLogP5.47
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.58
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone (CID 54583260) is [4-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone is COc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of [4-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The InChIKey is KELQGFLXZIMADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN5O2/c1-39-26-12-8-21(9-13-26)27-20-34-30(35-29(27)22-6-10-24(32)11-7-22)31(38)37-16-14-36(15-17-37)25-18-23-4-2-3-5-28(23)33-19-25/h2-13,18-20H,14-17H2,1H3.
What are the key properties of [4-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
[4-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone has a molecular weight of 519.58 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 54583260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).