2-methyl-5-[[4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidin-2-yl]amino]phenol

C20H22N4O3S2 — CID 59468492

IUPAC2-methyl-5-[[4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidin-2-yl]amino]phenol
SMILESCc1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCCCC4)s3)n2)cc1O
InChIInChI=1S/C20H22N4O3S2/c1-14-5-6-15(13-17(14)25)22-20-21-10-9-16(23-20)18-7-8-19(28-18)29(26,27)24-11-3-2-4-12-24/h5-10,13,25H,2-4,11-12H2,1H3,(H,21,22,23)
InChIKeyHBTLFYCXANOJKK-UHFFFAOYSA-N
MW430.56 g/mol
LogP4.14
Rot. Bonds5

About 2-methyl-5-[[4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidin-2-yl]amino]phenol

2-methyl-5-[[4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidin-2-yl]amino]phenol (PubChem CID 59468492) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is 2-methyl-5-[[4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidin-2-yl]amino]phenol.

Molecular Properties

Compound Name2-methyl-5-[[4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidin-2-yl]amino]phenol
PubChem CID59468492
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC Name2-methyl-5-[[4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidin-2-yl]amino]phenol
SMILESCc1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCCCC4)s3)n2)cc1O
InChIInChI=1S/C20H22N4O3S2/c1-14-5-6-15(13-17(14)25)22-20-21-10-9-16(23-20)18-7-8-19(28-18)29(26,27)24-11-3-2-4-12-24/h5-10,13,25H,2-4,11-12H2,1H3,(H,21,22,23)
InChIKeyHBTLFYCXANOJKK-UHFFFAOYSA-N
XLogP4.14
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(5-piperidin-1-ylsulfonylthiophen-2-yl)-N-pyridin-4-ylpyrimidin-2-amine
CID 59468610
N-(3,4-dimethylphenyl)-5-pyrrolidin-1-ylsulfonylthiophene-2-carboxamide
CID 53066366
piperazin-1-yl-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 58716570
[5-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-2-hydroxyphenyl]-morpholin-4-ylmethanone
CID 59468484
5-[[2-(3-fluoro-4-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol
CID 44532553
1-[5-(5-methyl-1H-pyrazol-3-yl)thiophen-2-yl]sulfonyl-4-piperidin-1-ylpiperidine
CID 20947463
N-[4-[2-[3-(pyrrolidin-1-ylmethyl)anilino]pyrimidin-4-yl]phenyl]methanesulfonamide
CID 46882470
4-methoxy-N-[(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)methyl]pyrimidin-2-amine
CID 17496765
4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71233489
N-(3,5-dimethylphenyl)-4-[5-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine
CID 11280419
5-[2-(methylamino)pyrimidin-4-yl]-N-(2-piperidin-1-ylethyl)thiophene-2-carboxamide
CID 59857216
N-(6-amino-3-pyridinyl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetamide
CID 119515991

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidin-2-yl]amino]phenol?
The IUPAC name of 2-methyl-5-[[4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidin-2-yl]amino]phenol (CID 59468492) is 2-methyl-5-[[4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidin-2-yl]amino]phenol.
What is the SMILES notation for 2-methyl-5-[[4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidin-2-yl]amino]phenol?
The canonical SMILES for 2-methyl-5-[[4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidin-2-yl]amino]phenol is Cc1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCCCC4)s3)n2)cc1O.
What is the InChIKey of 2-methyl-5-[[4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidin-2-yl]amino]phenol?
The InChIKey is HBTLFYCXANOJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-14-5-6-15(13-17(14)25)22-20-21-10-9-16(23-20)18-7-8-19(28-18)29(26,27)24-11-3-2-4-12-24/h5-10,13,25H,2-4,11-12H2,1H3,(H,21,22,23).
What are the key properties of 2-methyl-5-[[4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidin-2-yl]amino]phenol?
2-methyl-5-[[4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidin-2-yl]amino]phenol has a molecular weight of 430.56 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidin-2-yl]amino]phenol is sourced from PubChem (CID 59468492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).