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

C32H28FN5O2 — CID 54583296

IUPAC[4-(2-fluoro-4-methylphenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(C)cc2F)cc1
InChIInChI=1S/C32H28FN5O2/c1-21-7-12-26(28(33)17-21)30-27(22-8-10-25(40-2)11-9-22)20-35-31(36-30)32(39)38-15-13-37(14-16-38)24-18-23-5-3-4-6-29(23)34-19-24/h3-12,17-20H,13-16H2,1-2H3
InChIKeyIJGBIFLPHHTYMD-UHFFFAOYSA-N
MW533.61 g/mol
LogP5.78
Rot. Bonds5

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

[4-(2-fluoro-4-methylphenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone (PubChem CID 54583296) has the molecular formula C32H28FN5O2 and a molecular weight of 533.61 g/mol. Its IUPAC name is [4-(2-fluoro-4-methylphenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(2-fluoro-4-methylphenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone
PubChem CID54583296
Molecular FormulaC32H28FN5O2
Molecular Weight533.61 g/mol
Exact Mass533.22
IUPAC Name[4-(2-fluoro-4-methylphenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(C)cc2F)cc1
InChIInChI=1S/C32H28FN5O2/c1-21-7-12-26(28(33)17-21)30-27(22-8-10-25(40-2)11-9-22)20-35-31(36-30)32(39)38-15-13-37(14-16-38)24-18-23-5-3-4-6-29(23)34-19-24/h3-12,17-20H,13-16H2,1-2H3
InChIKeyIJGBIFLPHHTYMD-UHFFFAOYSA-N
XLogP5.78
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.61
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(2-fluoro-4-methylphenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The IUPAC name of [4-(2-fluoro-4-methylphenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone (CID 54583296) is [4-(2-fluoro-4-methylphenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(2-fluoro-4-methylphenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(2-fluoro-4-methylphenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone is COc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(C)cc2F)cc1.
What is the InChIKey of [4-(2-fluoro-4-methylphenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
The InChIKey is IJGBIFLPHHTYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN5O2/c1-21-7-12-26(28(33)17-21)30-27(22-8-10-25(40-2)11-9-22)20-35-31(36-30)32(39)38-15-13-37(14-16-38)24-18-23-5-3-4-6-29(23)34-19-24/h3-12,17-20H,13-16H2,1-2H3.
What are the key properties of [4-(2-fluoro-4-methylphenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone?
[4-(2-fluoro-4-methylphenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone has a molecular weight of 533.61 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluoro-4-methylphenyl)-5-(4-methoxyphenyl)pyrimidin-2-yl]-(4-quinolin-3-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 54583296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).