sulfanyl 4-[[6-(4-hydroxypiperidin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzoate

C22H22N4O3S — CID 89021802

IUPACsulfanyl 4-[[6-(4-hydroxypiperidin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzoate
SMILESO=C(OS)c1ccc(Nc2cc(N3CCC(O)CC3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H22N4O3S/c27-18-10-12-26(13-11-18)20-14-19(24-21(25-20)15-4-2-1-3-5-15)23-17-8-6-16(7-9-17)22(28)29-30/h1-9,14,18,27,30H,10-13H2,(H,23,24,25)
InChIKeyDQMQGQMSTFBYJS-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.85
Rot. Bonds5

About sulfanyl 4-[[6-(4-hydroxypiperidin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzoate

sulfanyl 4-[[6-(4-hydroxypiperidin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzoate (PubChem CID 89021802) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is sulfanyl 4-[[6-(4-hydroxypiperidin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namesulfanyl 4-[[6-(4-hydroxypiperidin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzoate
PubChem CID89021802
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Namesulfanyl 4-[[6-(4-hydroxypiperidin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzoate
SMILESO=C(OS)c1ccc(Nc2cc(N3CCC(O)CC3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H22N4O3S/c27-18-10-12-26(13-11-18)20-14-19(24-21(25-20)15-4-2-1-3-5-15)23-17-8-6-16(7-9-17)22(28)29-30/h1-9,14,18,27,30H,10-13H2,(H,23,24,25)
InChIKeyDQMQGQMSTFBYJS-UHFFFAOYSA-N
XLogP3.85
TPSA87.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2-phenyl-6-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]ethanone
CID 112880138
1-[6-(methylamino)-2-phenylpyrimidin-4-yl]pyrrolidin-3-ol
CID 115915565
1-[4-[[4-(4-hydroxypiperidin-1-yl)-6-phenylpyrimidin-2-yl]amino]phenyl]ethanone;hydrochloride
CID 11517478
N-(4-methylphenyl)-6-morpholin-4-yl-2-phenylpyrimidin-4-amine
CID 112880543
1-[3-[[6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112881688
6-morpholin-4-yl-2-phenyl-N-(4-propan-2-ylphenyl)pyrimidin-4-amine
CID 112880558
1-[6-phenyl-2-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]piperidin-4-ol
CID 11553437
N-(3,5-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-2-phenylpyrimidin-4-amine
CID 112880969
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112880026
(6-anilino-2-phenylpyrimidin-4-yl)-(4-methylpiperidin-1-yl)methanone
CID 112853073
3-[[6-(4-acetylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881144
N-(3,4-dimethoxyphenyl)-6-morpholin-4-yl-2-phenylpyrimidin-4-amine
CID 112880581

Frequently Asked Questions

What is the IUPAC name of sulfanyl 4-[[6-(4-hydroxypiperidin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzoate?
The IUPAC name of sulfanyl 4-[[6-(4-hydroxypiperidin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzoate (CID 89021802) is sulfanyl 4-[[6-(4-hydroxypiperidin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for sulfanyl 4-[[6-(4-hydroxypiperidin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzoate?
The canonical SMILES for sulfanyl 4-[[6-(4-hydroxypiperidin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzoate is O=C(OS)c1ccc(Nc2cc(N3CCC(O)CC3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of sulfanyl 4-[[6-(4-hydroxypiperidin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzoate?
The InChIKey is DQMQGQMSTFBYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c27-18-10-12-26(13-11-18)20-14-19(24-21(25-20)15-4-2-1-3-5-15)23-17-8-6-16(7-9-17)22(28)29-30/h1-9,14,18,27,30H,10-13H2,(H,23,24,25).
What are the key properties of sulfanyl 4-[[6-(4-hydroxypiperidin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzoate?
sulfanyl 4-[[6-(4-hydroxypiperidin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzoate has a molecular weight of 422.51 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanyl 4-[[6-(4-hydroxypiperidin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 89021802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).