2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine

C25H34N6O2S2 — CID 159612658

IUPAC2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine
SMILESCOc1ccc(-c2nc(C(C)Sc3nc(C)cc(N)n3)c(C)s2)cc1OCCN1CCN(C)CC1
InChIInChI=1S/C25H34N6O2S2/c1-16-14-22(26)28-25(27-16)35-18(3)23-17(2)34-24(29-23)19-6-7-20(32-5)21(15-19)33-13-12-31-10-8-30(4)9-11-31/h6-7,14-15,18H,8-13H2,1-5H3,(H2,26,27,28)
InChIKeyYIXDDNMXGVBXIJ-UHFFFAOYSA-N
MW514.72 g/mol
LogP4.29
Rot. Bonds9

About 2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine

2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine (PubChem CID 159612658) has the molecular formula C25H34N6O2S2 and a molecular weight of 514.72 g/mol. Its IUPAC name is 2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine
PubChem CID159612658
Molecular FormulaC25H34N6O2S2
Molecular Weight514.72 g/mol
Exact Mass514.22
IUPAC Name2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine
SMILESCOc1ccc(-c2nc(C(C)Sc3nc(C)cc(N)n3)c(C)s2)cc1OCCN1CCN(C)CC1
InChIInChI=1S/C25H34N6O2S2/c1-16-14-22(26)28-25(27-16)35-18(3)23-17(2)34-24(29-23)19-6-7-20(32-5)21(15-19)33-13-12-31-10-8-30(4)9-11-31/h6-7,14-15,18H,8-13H2,1-5H3,(H2,26,27,28)
InChIKeyYIXDDNMXGVBXIJ-UHFFFAOYSA-N
XLogP4.29
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.72
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine?
The IUPAC name of 2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine (CID 159612658) is 2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine is COc1ccc(-c2nc(C(C)Sc3nc(C)cc(N)n3)c(C)s2)cc1OCCN1CCN(C)CC1.
What is the InChIKey of 2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine?
The InChIKey is YIXDDNMXGVBXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O2S2/c1-16-14-22(26)28-25(27-16)35-18(3)23-17(2)34-24(29-23)19-6-7-20(32-5)21(15-19)33-13-12-31-10-8-30(4)9-11-31/h6-7,14-15,18H,8-13H2,1-5H3,(H2,26,27,28).
What are the key properties of 2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine?
2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine has a molecular weight of 514.72 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-5-methyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 159612658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).