N-[3-fluoro-4-[4-(2-methylsulfanylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine

C31H37FN6OS2 — CID 143774973

IUPACN-[3-fluoro-4-[4-(2-methylsulfanylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine
SMILESCOc1cc(C)cc(-c2nc(C(C)C)sc2-c2ccnc(Nc3ccc(N4CCN(CCSC)CC4)c(F)c3)n2)c1
InChIInChI=1S/C31H37FN6OS2/c1-20(2)30-36-28(22-16-21(3)17-24(18-22)39-4)29(41-30)26-8-9-33-31(35-26)34-23-6-7-27(25(32)19-23)38-12-10-37(11-13-38)14-15-40-5/h6-9,16-20H,10-15H2,1-5H3,(H,33,34,35)
InChIKeyUTUNCMHCLNLMNG-UHFFFAOYSA-N
MW592.81 g/mol
LogP7.08
Rot. Bonds10

About N-[3-fluoro-4-[4-(2-methylsulfanylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine

N-[3-fluoro-4-[4-(2-methylsulfanylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine (PubChem CID 143774973) has the molecular formula C31H37FN6OS2 and a molecular weight of 592.81 g/mol. Its IUPAC name is N-[3-fluoro-4-[4-(2-methylsulfanylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-fluoro-4-[4-(2-methylsulfanylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine
PubChem CID143774973
Molecular FormulaC31H37FN6OS2
Molecular Weight592.81 g/mol
Exact Mass592.25
IUPAC NameN-[3-fluoro-4-[4-(2-methylsulfanylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine
SMILESCOc1cc(C)cc(-c2nc(C(C)C)sc2-c2ccnc(Nc3ccc(N4CCN(CCSC)CC4)c(F)c3)n2)c1
InChIInChI=1S/C31H37FN6OS2/c1-20(2)30-36-28(22-16-21(3)17-24(18-22)39-4)29(41-30)26-8-9-33-31(35-26)34-23-6-7-27(25(32)19-23)38-12-10-37(11-13-38)14-15-40-5/h6-9,16-20H,10-15H2,1-5H3,(H,33,34,35)
InChIKeyUTUNCMHCLNLMNG-UHFFFAOYSA-N
XLogP7.08
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.81
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(6r)-6-(4-Methoxyphenyl)-2-Methyl-6-(3-Pyrimidin-5-Ylphenyl)pyrrolo[3,4-D][1,3]thiazol-4-Amine
CID 71680688
N-[4-(4-ethylpiperazin-1-yl)phenyl]-7-(3-methoxyphenyl)thieno[3,2-d]pyrimidin-2-amine
CID 164615715
N-(4-(benzyloxy)phenyl)-4-(thiazol-2-yl)pyrimidin-2-amine
CID 9968856
4-[1-amino-2-(4-methoxyphenyl)ethyl]-N-pyrimidin-2-yl-1,3-thiazol-2-amine
CID 49789957
4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 1447686
N-[(3-methoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine
CID 44522328
N-[(2-methoxyphenyl)methyl]-4-(1,3-thiazol-2-yl)-5-thiophen-3-ylpyrimidin-2-amine
CID 44522329
N-(4-(2-aminobenzyloxy)phenyl)-4-(thiazol-2-yl)pyrimidin-2-amine
CID 44565580
4-[1-amino-2-(4-methoxyphenyl)ethyl]-N-(5-propylpyrimidin-2-yl)-1,3-thiazol-2-amine
CID 46943535
5-chloro-2-N-[2-methoxy-4-[4-[(4-methylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 145958592
4-(3-Methoxyphenyl)-2-pyrimidin-2-yl-1,3-thiazole
CID 145970043
N-[(3-methoxyphenyl)methyl]-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
CID 155526466

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[4-(2-methylsulfanylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine?
The IUPAC name of N-[3-fluoro-4-[4-(2-methylsulfanylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine (CID 143774973) is N-[3-fluoro-4-[4-(2-methylsulfanylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[3-fluoro-4-[4-(2-methylsulfanylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for N-[3-fluoro-4-[4-(2-methylsulfanylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine is COc1cc(C)cc(-c2nc(C(C)C)sc2-c2ccnc(Nc3ccc(N4CCN(CCSC)CC4)c(F)c3)n2)c1.
What is the InChIKey of N-[3-fluoro-4-[4-(2-methylsulfanylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine?
The InChIKey is UTUNCMHCLNLMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6OS2/c1-20(2)30-36-28(22-16-21(3)17-24(18-22)39-4)29(41-30)26-8-9-33-31(35-26)34-23-6-7-27(25(32)19-23)38-12-10-37(11-13-38)14-15-40-5/h6-9,16-20H,10-15H2,1-5H3,(H,33,34,35).
What are the key properties of N-[3-fluoro-4-[4-(2-methylsulfanylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine?
N-[3-fluoro-4-[4-(2-methylsulfanylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine has a molecular weight of 592.81 g/mol, XLogP of 7.08, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[4-(2-methylsulfanylethyl)piperazin-1-yl]phenyl]-4-[4-(3-methoxy-5-methylphenyl)-2-propan-2-yl-1,3-thiazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 143774973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).