(E)-1-[3-(5-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

C22H22N4OS — CID 45197623

IUPAC(E)-1-[3-(5-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCc1cnc(-c2cccnc2)nc1C1CCCN(C(=O)/C=C/c2cccs2)C1
InChIInChI=1S/C22H22N4OS/c1-16-13-24-22(17-5-2-10-23-14-17)25-21(16)18-6-3-11-26(15-18)20(27)9-8-19-7-4-12-28-19/h2,4-5,7-10,12-14,18H,3,6,11,15H2,1H3/b9-8+
InChIKeyUMFAPFYYZDHZQH-CMDGGOBGSA-N
MW390.51 g/mol
LogP4.33
Rot. Bonds4

About (E)-1-[3-(5-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one

(E)-1-[3-(5-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 45197623) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is (E)-1-[3-(5-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-(5-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
PubChem CID45197623
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name(E)-1-[3-(5-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
SMILESCc1cnc(-c2cccnc2)nc1C1CCCN(C(=O)/C=C/c2cccs2)C1
InChIInChI=1S/C22H22N4OS/c1-16-13-24-22(17-5-2-10-23-14-17)25-21(16)18-6-3-11-26(15-18)20(27)9-8-19-7-4-12-28-19/h2,4-5,7-10,12-14,18H,3,6,11,15H2,1H3/b9-8+
InChIKeyUMFAPFYYZDHZQH-CMDGGOBGSA-N
XLogP4.33
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(5-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[3-(5-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one (CID 45197623) is (E)-1-[3-(5-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-(5-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[3-(5-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is Cc1cnc(-c2cccnc2)nc1C1CCCN(C(=O)/C=C/c2cccs2)C1.
What is the InChIKey of (E)-1-[3-(5-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is UMFAPFYYZDHZQH-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-16-13-24-22(17-5-2-10-23-14-17)25-21(16)18-6-3-11-26(15-18)20(27)9-8-19-7-4-12-28-19/h2,4-5,7-10,12-14,18H,3,6,11,15H2,1H3/b9-8+.
What are the key properties of (E)-1-[3-(5-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one?
(E)-1-[3-(5-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 390.51 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-(5-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 45197623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).