[2-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-6-pyrimidin-2-yl-4-pyridinyl] formate

C31H21N5O2S — CID 158356478

IUPAC[2-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-6-pyrimidin-2-yl-4-pyridinyl] formate
SMILESO=COc1cc(-c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)s3)ccn2)nc(-c2ncccn2)c1
InChIInChI=1S/C31H21N5O2S/c37-21-38-25-19-27(35-28(20-25)31-33-15-7-16-34-31)26-18-22(14-17-32-26)29-12-13-30(39-29)36(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-21H
InChIKeyHPFHRBOHCHBXLE-UHFFFAOYSA-N
MW527.61 g/mol
LogP7.33
Rot. Bonds8

About [2-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-6-pyrimidin-2-yl-4-pyridinyl] formate

[2-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-6-pyrimidin-2-yl-4-pyridinyl] formate (PubChem CID 158356478) has the molecular formula C31H21N5O2S and a molecular weight of 527.61 g/mol. Its IUPAC name is [2-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-6-pyrimidin-2-yl-4-pyridinyl] formate.

Molecular Properties

Compound Name[2-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-6-pyrimidin-2-yl-4-pyridinyl] formate
PubChem CID158356478
Molecular FormulaC31H21N5O2S
Molecular Weight527.61 g/mol
Exact Mass527.14
IUPAC Name[2-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-6-pyrimidin-2-yl-4-pyridinyl] formate
SMILESO=COc1cc(-c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)s3)ccn2)nc(-c2ncccn2)c1
InChIInChI=1S/C31H21N5O2S/c37-21-38-25-19-27(35-28(20-25)31-33-15-7-16-34-31)26-18-22(14-17-32-26)29-12-13-30(39-29)36(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-21H
InChIKeyHPFHRBOHCHBXLE-UHFFFAOYSA-N
XLogP7.33
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.61
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-formyloxy-6-[4-[5-(N-phenylanilino)thiophen-2-yl]-6-[(E)-2-phenylethenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate
CID 129061219
N,N-diphenyl-5-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-3-pyridinyl]thiophen-2-amine;2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]pyridine-4-carboxylic acid;ruthenium(2+);isothiocyanate
CID 140822205
2-[4-formyloxy-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-6-[4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]pyridine-4-carboxylic acid
CID 140822285
5-[2-[4-ethyl-6-(4-ethyl-2-pyridinyl)-2-pyridinyl]-4-pyridinyl]-N-(4-methoxyphenyl)-N-(4-methylphenyl)thiophen-2-amine
CID 129061228
[2-[4-formyloxy-6-[4-(5-thieno[3,2-b]thiophen-5-ylthiophen-2-yl)-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate
CID 129061511
2-(4-carboxy-2-pyridinyl)-6-[4-(5-naphthalen-2-ylthiophen-2-yl)-2-pyridinyl]pyridine-4-carboxylic acid
CID 145055132
[2-[4-formyloxy-6-[4-[5-(7-methyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate
CID 153435241
2-(4-carboxy-2-pyridinyl)-6-[4-[2-[5-(N-phenylanilino)thiophen-2-yl]ethynyl]-2-pyridinyl]pyridine-4-carboxylic acid
CID 126729571
[2-[6-[4-[3,4-dimethyl-5-(3,4,5-trimethylthiophen-2-yl)thiophen-2-yl]-2-pyridinyl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate
CID 129061498
[2-[4-formyloxy-6-[4-[5-[7-(2-methylprop-1-enyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate
CID 129061528
[2-[6-[4-[5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]pyrimidin-2-yl]-4-formyloxy-2-pyridinyl]-4-pyridinyl] formate
CID 129061539
[2-[4-formyloxy-6-(4-formyloxy-2-pyridinyl)-2-pyridinyl]-4-pyridinyl] formate;ruthenium(2+);[(Z)-4,4,4-trifluoro-3-imino-1-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]-2-pyridinyl]but-1-enyl]azanide;isothiocyanate
CID 140701133

Frequently Asked Questions

What is the IUPAC name of [2-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-6-pyrimidin-2-yl-4-pyridinyl] formate?
The IUPAC name of [2-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-6-pyrimidin-2-yl-4-pyridinyl] formate (CID 158356478) is [2-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-6-pyrimidin-2-yl-4-pyridinyl] formate.
What is the SMILES notation for [2-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-6-pyrimidin-2-yl-4-pyridinyl] formate?
The canonical SMILES for [2-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-6-pyrimidin-2-yl-4-pyridinyl] formate is O=COc1cc(-c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)s3)ccn2)nc(-c2ncccn2)c1.
What is the InChIKey of [2-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-6-pyrimidin-2-yl-4-pyridinyl] formate?
The InChIKey is HPFHRBOHCHBXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21N5O2S/c37-21-38-25-19-27(35-28(20-25)31-33-15-7-16-34-31)26-18-22(14-17-32-26)29-12-13-30(39-29)36(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-21H.
What are the key properties of [2-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-6-pyrimidin-2-yl-4-pyridinyl] formate?
[2-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-6-pyrimidin-2-yl-4-pyridinyl] formate has a molecular weight of 527.61 g/mol, XLogP of 7.33, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[5-(N-phenylanilino)thiophen-2-yl]-2-pyridinyl]-6-pyrimidin-2-yl-4-pyridinyl] formate is sourced from PubChem (CID 158356478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).