[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone

C26H24N4O2S — CID 26357767

IUPAC[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone
SMILESCOc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)c3ccsc3)CC2)c1
InChIInChI=1S/C26H24N4O2S/c1-32-22-4-2-3-20(15-22)23-16-28-25(19-5-10-27-11-6-19)29-24(23)18-7-12-30(13-8-18)26(31)21-9-14-33-17-21/h2-6,9-11,14-18H,7-8,12-13H2,1H3
InChIKeyXKWVNUIYMYEXTN-UHFFFAOYSA-N
MW456.57 g/mol
LogP5.30
Rot. Bonds5

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

[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 26357767) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is [4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone
PubChem CID26357767
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC Name[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone
SMILESCOc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)c3ccsc3)CC2)c1
InChIInChI=1S/C26H24N4O2S/c1-32-22-4-2-3-20(15-22)23-16-28-25(19-5-10-27-11-6-19)29-24(23)18-7-12-30(13-8-18)26(31)21-9-14-33-17-21/h2-6,9-11,14-18H,7-8,12-13H2,1H3
InChIKeyXKWVNUIYMYEXTN-UHFFFAOYSA-N
XLogP5.30
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-[(3-Methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-6-thiophen-2-ylpteridin-7-one
CID 3235318
N-(4-methoxyphenethyl)-5-(2-(methylamino)pyrimidin-4-yl)thiophene-2-carboxamide
CID 44414446
[4-[[2-(3-Methoxyphenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 45970415
US10577360, Example 13
CID 132036123
US10577360, Example 132
CID 132036350
US10577360, Example 131
CID 132036355
N-[2-(3-methoxyphenyl)ethyl]-7-methyl-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide
CID 149640115
N-[2-(3-methoxyphenyl)ethyl]-2-[[(1S)-1-pyridin-2-ylethyl]amino]thieno[3,2-d]pyrimidine-4-carboxamide
CID 150923835
5-(3-Methoxyphenyl)-4-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-4-piperidinyl}-2-(4-pyridinyl)pyrimidine
CID 42360958
[2-[(3-phenoxyphenyl)methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-thiophen-3-ylmethanone
CID 132455363
N-[[(2R,4S,5R)-5-[6-(3,4-dimethoxyphenyl)-2-methylpyrimidin-4-yl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]thiophene-2-carboxamide
CID 40776829
2-(3-Methoxyphenyl)-8-(thiophene-2-carbonyl)-5H,6H,7H,8H-imidazo[1,2-A]pyrimidine
CID 53183354

Frequently Asked Questions

What is the IUPAC name of [4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone (CID 26357767) is [4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone is COc1cccc(-c2cnc(-c3ccncc3)nc2C2CCN(C(=O)c3ccsc3)CC2)c1.
What is the InChIKey of [4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is XKWVNUIYMYEXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-32-22-4-2-3-20(15-22)23-16-28-25(19-5-10-27-11-6-19)29-24(23)18-7-12-30(13-8-18)26(31)21-9-14-33-17-21/h2-6,9-11,14-18H,7-8,12-13H2,1H3.
What are the key properties of [4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone?
[4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 456.57 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(3-methoxyphenyl)-2-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 26357767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).