1-[4-(5-phenyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-3-ylethanone

C26H24N4OS — CID 26321904

IUPAC1-[4-(5-phenyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCC(c2nc(-c3cccnc3)ncc2-c2ccccc2)CC1
InChIInChI=1S/C26H24N4OS/c31-24(15-19-10-14-32-18-19)30-12-8-21(9-13-30)25-23(20-5-2-1-3-6-20)17-28-26(29-25)22-7-4-11-27-16-22/h1-7,10-11,14,16-18,21H,8-9,12-13,15H2
InChIKeyUJTMUAKKDMBMQG-UHFFFAOYSA-N
MW440.57 g/mol
LogP5.22
Rot. Bonds5

About 1-[4-(5-phenyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-3-ylethanone

1-[4-(5-phenyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-3-ylethanone (PubChem CID 26321904) has the molecular formula C26H24N4OS and a molecular weight of 440.57 g/mol. Its IUPAC name is 1-[4-(5-phenyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[4-(5-phenyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-3-ylethanone
PubChem CID26321904
Molecular FormulaC26H24N4OS
Molecular Weight440.57 g/mol
Exact Mass440.17
IUPAC Name1-[4-(5-phenyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCC(c2nc(-c3cccnc3)ncc2-c2ccccc2)CC1
InChIInChI=1S/C26H24N4OS/c31-24(15-19-10-14-32-18-19)30-12-8-21(9-13-30)25-23(20-5-2-1-3-6-20)17-28-26(29-25)22-7-4-11-27-16-22/h1-7,10-11,14,16-18,21H,8-9,12-13,15H2
InChIKeyUJTMUAKKDMBMQG-UHFFFAOYSA-N
XLogP5.22
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-phenyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[4-(5-phenyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-3-ylethanone (CID 26321904) is 1-[4-(5-phenyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[4-(5-phenyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[4-(5-phenyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-3-ylethanone is O=C(Cc1ccsc1)N1CCC(c2nc(-c3cccnc3)ncc2-c2ccccc2)CC1.
What is the InChIKey of 1-[4-(5-phenyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is UJTMUAKKDMBMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4OS/c31-24(15-19-10-14-32-18-19)30-12-8-21(9-13-30)25-23(20-5-2-1-3-6-20)17-28-26(29-25)22-7-4-11-27-16-22/h1-7,10-11,14,16-18,21H,8-9,12-13,15H2.
What are the key properties of 1-[4-(5-phenyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-3-ylethanone?
1-[4-(5-phenyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 440.57 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-phenyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 26321904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).