5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-[(4-methylpiperazin-1-yl)methyl]pyrazin-2-yl]-1,3-thiazol-2-amine

C24H25ClN8S2 — CID 59295358

IUPAC5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-[(4-methylpiperazin-1-yl)methyl]pyrazin-2-yl]-1,3-thiazol-2-amine
SMILESCc1cc(-c2cnc(Nc3cnc(CN4CCN(C)CC4)cn3)s2)nc(Sc2ccccc2Cl)n1
InChIInChI=1S/C24H25ClN8S2/c1-16-11-19(30-24(29-16)34-20-6-4-3-5-18(20)25)21-13-28-23(35-21)31-22-14-26-17(12-27-22)15-33-9-7-32(2)8-10-33/h3-6,11-14H,7-10,15H2,1-2H3,(H,27,28,31)
InChIKeyORFBQIIFLJZMNQ-UHFFFAOYSA-N
MW525.11 g/mol
LogP4.99
Rot. Bonds7

About 5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-[(4-methylpiperazin-1-yl)methyl]pyrazin-2-yl]-1,3-thiazol-2-amine

5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-[(4-methylpiperazin-1-yl)methyl]pyrazin-2-yl]-1,3-thiazol-2-amine (PubChem CID 59295358) has the molecular formula C24H25ClN8S2 and a molecular weight of 525.11 g/mol. Its IUPAC name is 5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-[(4-methylpiperazin-1-yl)methyl]pyrazin-2-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-[(4-methylpiperazin-1-yl)methyl]pyrazin-2-yl]-1,3-thiazol-2-amine
PubChem CID59295358
Molecular FormulaC24H25ClN8S2
Molecular Weight525.11 g/mol
Exact Mass524.13
IUPAC Name5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-[(4-methylpiperazin-1-yl)methyl]pyrazin-2-yl]-1,3-thiazol-2-amine
SMILESCc1cc(-c2cnc(Nc3cnc(CN4CCN(C)CC4)cn3)s2)nc(Sc2ccccc2Cl)n1
InChIInChI=1S/C24H25ClN8S2/c1-16-11-19(30-24(29-16)34-20-6-4-3-5-18(20)25)21-13-28-23(35-21)31-22-14-26-17(12-27-22)15-33-9-7-32(2)8-10-33/h3-6,11-14H,7-10,15H2,1-2H3,(H,27,28,31)
InChIKeyORFBQIIFLJZMNQ-UHFFFAOYSA-N
XLogP4.99
TPSA82.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.11
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-[(4-methylpiperazin-1-yl)methyl]pyrazin-2-yl]-1,3-thiazol-2-amine?
The IUPAC name of 5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-[(4-methylpiperazin-1-yl)methyl]pyrazin-2-yl]-1,3-thiazol-2-amine (CID 59295358) is 5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-[(4-methylpiperazin-1-yl)methyl]pyrazin-2-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-[(4-methylpiperazin-1-yl)methyl]pyrazin-2-yl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-[(4-methylpiperazin-1-yl)methyl]pyrazin-2-yl]-1,3-thiazol-2-amine is Cc1cc(-c2cnc(Nc3cnc(CN4CCN(C)CC4)cn3)s2)nc(Sc2ccccc2Cl)n1.
What is the InChIKey of 5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-[(4-methylpiperazin-1-yl)methyl]pyrazin-2-yl]-1,3-thiazol-2-amine?
The InChIKey is ORFBQIIFLJZMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN8S2/c1-16-11-19(30-24(29-16)34-20-6-4-3-5-18(20)25)21-13-28-23(35-21)31-22-14-26-17(12-27-22)15-33-9-7-32(2)8-10-33/h3-6,11-14H,7-10,15H2,1-2H3,(H,27,28,31).
What are the key properties of 5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-[(4-methylpiperazin-1-yl)methyl]pyrazin-2-yl]-1,3-thiazol-2-amine?
5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-[(4-methylpiperazin-1-yl)methyl]pyrazin-2-yl]-1,3-thiazol-2-amine has a molecular weight of 525.11 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-chlorophenyl)sulfanyl-6-methylpyrimidin-4-yl]-N-[5-[(4-methylpiperazin-1-yl)methyl]pyrazin-2-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 59295358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).