5-(3-methoxyphenyl)-4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]-2-pyridin-4-ylpyrimidine

C27H28N4OS — CID 90058283

IUPAC5-(3-methoxyphenyl)-4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]-2-pyridin-4-ylpyrimidine
SMILESCOc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3sccc3C)CC2)c1
InChIInChI=1S/C27H28N4OS/c1-19-10-15-33-25(19)18-31-13-8-20(9-14-31)26-24(22-4-3-5-23(16-22)32-2)17-29-27(30-26)21-6-11-28-12-7-21/h3-7,10-12,15-17,20H,8-9,13-14,18H2,1-2H3
InChIKeyBBXAHKJRGKGXNE-UHFFFAOYSA-N
MW456.62 g/mol
LogP5.96
Rot. Bonds6

About 5-(3-methoxyphenyl)-4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]-2-pyridin-4-ylpyrimidine

5-(3-methoxyphenyl)-4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]-2-pyridin-4-ylpyrimidine (PubChem CID 90058283) has the molecular formula C27H28N4OS and a molecular weight of 456.62 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]-2-pyridin-4-ylpyrimidine.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]-2-pyridin-4-ylpyrimidine
PubChem CID90058283
Molecular FormulaC27H28N4OS
Molecular Weight456.62 g/mol
Exact Mass456.20
IUPAC Name5-(3-methoxyphenyl)-4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]-2-pyridin-4-ylpyrimidine
SMILESCOc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3sccc3C)CC2)c1
InChIInChI=1S/C27H28N4OS/c1-19-10-15-33-25(19)18-31-13-8-20(9-14-31)26-24(22-4-3-5-23(16-22)32-2)17-29-27(30-26)21-6-11-28-12-7-21/h3-7,10-12,15-17,20H,8-9,13-14,18H2,1-2H3
InChIKeyBBXAHKJRGKGXNE-UHFFFAOYSA-N
XLogP5.96
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]-2-pyridin-4-ylpyrimidine?
The IUPAC name of 5-(3-methoxyphenyl)-4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]-2-pyridin-4-ylpyrimidine (CID 90058283) is 5-(3-methoxyphenyl)-4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]-2-pyridin-4-ylpyrimidine.
What is the SMILES notation for 5-(3-methoxyphenyl)-4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]-2-pyridin-4-ylpyrimidine?
The canonical SMILES for 5-(3-methoxyphenyl)-4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]-2-pyridin-4-ylpyrimidine is COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3sccc3C)CC2)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]-2-pyridin-4-ylpyrimidine?
The InChIKey is BBXAHKJRGKGXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4OS/c1-19-10-15-33-25(19)18-31-13-8-20(9-14-31)26-24(22-4-3-5-23(16-22)32-2)17-29-27(30-26)21-6-11-28-12-7-21/h3-7,10-12,15-17,20H,8-9,13-14,18H2,1-2H3.
What are the key properties of 5-(3-methoxyphenyl)-4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]-2-pyridin-4-ylpyrimidine?
5-(3-methoxyphenyl)-4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]-2-pyridin-4-ylpyrimidine has a molecular weight of 456.62 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-4-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]-2-pyridin-4-ylpyrimidine is sourced from PubChem (CID 90058283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).