5-(3-methoxyphenyl)-2-pyridin-4-yl-4-[1-(thiophen-3-ylmethyl)piperidin-4-yl]pyrimidine

C26H26N4OS — CID 42421747

IUPAC5-(3-methoxyphenyl)-2-pyridin-4-yl-4-[1-(thiophen-3-ylmethyl)piperidin-4-yl]pyrimidine
SMILESCOc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3ccsc3)CC2)c1
InChIInChI=1S/C26H26N4OS/c1-31-23-4-2-3-22(15-23)24-16-28-26(21-5-10-27-11-6-21)29-25(24)20-7-12-30(13-8-20)17-19-9-14-32-18-19/h2-6,9-11,14-16,18,20H,7-8,12-13,17H2,1H3
InChIKeyXZFNHWMBYWZNRW-UHFFFAOYSA-N
MW442.59 g/mol
LogP5.66
Rot. Bonds6

About 5-(3-methoxyphenyl)-2-pyridin-4-yl-4-[1-(thiophen-3-ylmethyl)piperidin-4-yl]pyrimidine

5-(3-methoxyphenyl)-2-pyridin-4-yl-4-[1-(thiophen-3-ylmethyl)piperidin-4-yl]pyrimidine (PubChem CID 42421747) has the molecular formula C26H26N4OS and a molecular weight of 442.59 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-2-pyridin-4-yl-4-[1-(thiophen-3-ylmethyl)piperidin-4-yl]pyrimidine.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-2-pyridin-4-yl-4-[1-(thiophen-3-ylmethyl)piperidin-4-yl]pyrimidine
PubChem CID42421747
Molecular FormulaC26H26N4OS
Molecular Weight442.59 g/mol
Exact Mass442.18
IUPAC Name5-(3-methoxyphenyl)-2-pyridin-4-yl-4-[1-(thiophen-3-ylmethyl)piperidin-4-yl]pyrimidine
SMILESCOc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3ccsc3)CC2)c1
InChIInChI=1S/C26H26N4OS/c1-31-23-4-2-3-22(15-23)24-16-28-26(21-5-10-27-11-6-21)29-25(24)20-7-12-30(13-8-20)17-19-9-14-32-18-19/h2-6,9-11,14-16,18,20H,7-8,12-13,17H2,1H3
InChIKeyXZFNHWMBYWZNRW-UHFFFAOYSA-N
XLogP5.66
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(3-methoxyphenyl)-2-pyridin-4-yl-4-[1-(thiophen-3-ylmethyl)piperidin-4-yl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-2-pyridin-4-yl-4-[1-(thiophen-3-ylmethyl)piperidin-4-yl]pyrimidine?
The IUPAC name of 5-(3-methoxyphenyl)-2-pyridin-4-yl-4-[1-(thiophen-3-ylmethyl)piperidin-4-yl]pyrimidine (CID 42421747) is 5-(3-methoxyphenyl)-2-pyridin-4-yl-4-[1-(thiophen-3-ylmethyl)piperidin-4-yl]pyrimidine.
What is the SMILES notation for 5-(3-methoxyphenyl)-2-pyridin-4-yl-4-[1-(thiophen-3-ylmethyl)piperidin-4-yl]pyrimidine?
The canonical SMILES for 5-(3-methoxyphenyl)-2-pyridin-4-yl-4-[1-(thiophen-3-ylmethyl)piperidin-4-yl]pyrimidine is COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(Cc3ccsc3)CC2)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-2-pyridin-4-yl-4-[1-(thiophen-3-ylmethyl)piperidin-4-yl]pyrimidine?
The InChIKey is XZFNHWMBYWZNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4OS/c1-31-23-4-2-3-22(15-23)24-16-28-26(21-5-10-27-11-6-21)29-25(24)20-7-12-30(13-8-20)17-19-9-14-32-18-19/h2-6,9-11,14-16,18,20H,7-8,12-13,17H2,1H3.
What are the key properties of 5-(3-methoxyphenyl)-2-pyridin-4-yl-4-[1-(thiophen-3-ylmethyl)piperidin-4-yl]pyrimidine?
5-(3-methoxyphenyl)-2-pyridin-4-yl-4-[1-(thiophen-3-ylmethyl)piperidin-4-yl]pyrimidine has a molecular weight of 442.59 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-2-pyridin-4-yl-4-[1-(thiophen-3-ylmethyl)piperidin-4-yl]pyrimidine is sourced from PubChem (CID 42421747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).