N-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine

C17H18FN5O2S2 — CID 141314550

IUPACN-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCN(c2ccc(Nc3ncc4sccc4n3)cc2F)CC1
InChIInChI=1S/C17H18FN5O2S2/c1-27(24,25)23-7-5-22(6-8-23)15-3-2-12(10-13(15)18)20-17-19-11-16-14(21-17)4-9-26-16/h2-4,9-11H,5-8H2,1H3,(H,19,20,21)
InChIKeyWQEPLZOZDKTCQU-UHFFFAOYSA-N
MW407.50 g/mol
LogP2.66
Rot. Bonds4

About N-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine

N-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine (PubChem CID 141314550) has the molecular formula C17H18FN5O2S2 and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine
PubChem CID141314550
Molecular FormulaC17H18FN5O2S2
Molecular Weight407.50 g/mol
Exact Mass407.09
IUPAC NameN-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCN(c2ccc(Nc3ncc4sccc4n3)cc2F)CC1
InChIInChI=1S/C17H18FN5O2S2/c1-27(24,25)23-7-5-22(6-8-23)15-3-2-12(10-13(15)18)20-17-19-11-16-14(21-17)4-9-26-16/h2-4,9-11H,5-8H2,1H3,(H,19,20,21)
InChIKeyWQEPLZOZDKTCQU-UHFFFAOYSA-N
XLogP2.66
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[2-fluoro-5-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
CID 153465890
N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66711917
N-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]thieno[3,2-d]pyrimidin-2-amine
CID 141299425
methyl 3-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721135
4-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 163214027
N-[1-[4-[[4-(cyclopropylamino)thieno[3,2-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidin-4-yl]acetamide
CID 25015931
N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]thieno[3,2-d]pyrimidin-2-amine
CID 151602434
5-fluoro-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
CID 165158049
5-fluoro-2-N-[4-(4-methylsulfonylpiperazin-1-yl)-3-(trifluoromethoxy)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 46844019
N-[4,5-dichloro-2-[[5-chloro-2-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 165395140
N-[3-fluoro-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 58377202
3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)benzaldehyde
CID 62992440

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of N-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine (CID 141314550) is N-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for N-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for N-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine is CS(=O)(=O)N1CCN(c2ccc(Nc3ncc4sccc4n3)cc2F)CC1.
What is the InChIKey of N-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine?
The InChIKey is WQEPLZOZDKTCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O2S2/c1-27(24,25)23-7-5-22(6-8-23)15-3-2-12(10-13(15)18)20-17-19-11-16-14(21-17)4-9-26-16/h2-4,9-11H,5-8H2,1H3,(H,19,20,21).
What are the key properties of N-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine?
N-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 407.50 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 141314550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).