[4-[[4-[4-(2-hydroxyethylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone;hydrochloride

C23H26ClN5O2S — CID 162315808

IUPAC[4-[[4-[4-(2-hydroxyethylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone;hydrochloride
SMILESCl.O=C(c1ccc(Nc2nccc(-c3ccc(SCCO)cc3)n2)cc1)N1CCNCC1
InChIInChI=1S/C23H25N5O2S.ClH/c29-15-16-31-20-7-3-17(4-8-20)21-9-10-25-23(27-21)26-19-5-1-18(2-6-19)22(30)28-13-11-24-12-14-28;/h1-10,24,29H,11-16H2,(H,25,26,27);1H
InChIKeyGTMPUKHGDFSIMY-UHFFFAOYSA-N
MW472.01 g/mol
LogP3.44
Rot. Bonds7

About [4-[[4-[4-(2-hydroxyethylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone;hydrochloride

[4-[[4-[4-(2-hydroxyethylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone;hydrochloride (PubChem CID 162315808) has the molecular formula C23H26ClN5O2S and a molecular weight of 472.01 g/mol. Its IUPAC name is [4-[[4-[4-(2-hydroxyethylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[4-[[4-[4-(2-hydroxyethylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone;hydrochloride
PubChem CID162315808
Molecular FormulaC23H26ClN5O2S
Molecular Weight472.01 g/mol
Exact Mass471.15
IUPAC Name[4-[[4-[4-(2-hydroxyethylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone;hydrochloride
SMILESCl.O=C(c1ccc(Nc2nccc(-c3ccc(SCCO)cc3)n2)cc1)N1CCNCC1
InChIInChI=1S/C23H25N5O2S.ClH/c29-15-16-31-20-7-3-17(4-8-20)21-9-10-25-23(27-21)26-19-5-1-18(2-6-19)22(30)28-13-11-24-12-14-28;/h1-10,24,29H,11-16H2,(H,25,26,27);1H
InChIKeyGTMPUKHGDFSIMY-UHFFFAOYSA-N
XLogP3.44
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [4-[[4-[4-(2-hydroxyethylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone;hydrochloride with MolForge

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Related Compounds

[4-[[4-[4-(3-amino-3-hydroxybutyl)sulfanylphenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone
CID 142145504
4-[4-[[4-[4-(3-hydroxypropylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide
CID 142893279
1-[4-[4-[[4-(4-hexylsulfanylphenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 58721811
piperazin-1-yl-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 58716570
chloromethane;ethane;[4-[[4-[4-(1-fluoro-1-phosphanylethyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone
CID 142946364
[4-[(4-methylpyrimidin-2-yl)amino]phenyl]-piperazin-1-ylmethanone
CID 142946306
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone
CID 58716971
1-[4-[4-[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 58716721
[4-(2-hydroxyethylamino)piperidin-1-yl]-[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 58599479
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 58716722
tert-butyl 4-[4-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate
CID 58716598
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(3-methoxypropyl)piperazin-1-yl]methanone
CID 58716855

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-(2-hydroxyethylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone;hydrochloride?
The IUPAC name of [4-[[4-[4-(2-hydroxyethylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone;hydrochloride (CID 162315808) is [4-[[4-[4-(2-hydroxyethylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone;hydrochloride.
What is the SMILES notation for [4-[[4-[4-(2-hydroxyethylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone;hydrochloride?
The canonical SMILES for [4-[[4-[4-(2-hydroxyethylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone;hydrochloride is Cl.O=C(c1ccc(Nc2nccc(-c3ccc(SCCO)cc3)n2)cc1)N1CCNCC1.
What is the InChIKey of [4-[[4-[4-(2-hydroxyethylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone;hydrochloride?
The InChIKey is GTMPUKHGDFSIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S.ClH/c29-15-16-31-20-7-3-17(4-8-20)21-9-10-25-23(27-21)26-19-5-1-18(2-6-19)22(30)28-13-11-24-12-14-28;/h1-10,24,29H,11-16H2,(H,25,26,27);1H.
What are the key properties of [4-[[4-[4-(2-hydroxyethylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone;hydrochloride?
[4-[[4-[4-(2-hydroxyethylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone;hydrochloride has a molecular weight of 472.01 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[4-(2-hydroxyethylsulfanyl)phenyl]pyrimidin-2-yl]amino]phenyl]-piperazin-1-ylmethanone;hydrochloride is sourced from PubChem (CID 162315808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).