5-[2-(2-fluorophenoxy)-6-methylpyrimidin-4-yl]-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-thiazol-2-amine

C25H26FN7OS — CID 59295265

IUPAC5-[2-(2-fluorophenoxy)-6-methylpyrimidin-4-yl]-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-thiazol-2-amine
SMILESCc1cc(-c2cnc(Nc3ccc(CN4CCN(C)CC4)cn3)s2)nc(Oc2ccccc2F)n1
InChIInChI=1S/C25H26FN7OS/c1-17-13-20(30-24(29-17)34-21-6-4-3-5-19(21)26)22-15-28-25(35-22)31-23-8-7-18(14-27-23)16-33-11-9-32(2)10-12-33/h3-8,13-15H,9-12,16H2,1-2H3,(H,27,28,31)
InChIKeyMLZSSDCJMHASCM-UHFFFAOYSA-N
MW491.60 g/mol
LogP4.73
Rot. Bonds7

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

5-[2-(2-fluorophenoxy)-6-methylpyrimidin-4-yl]-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-thiazol-2-amine (PubChem CID 59295265) has the molecular formula C25H26FN7OS and a molecular weight of 491.60 g/mol. Its IUPAC name is 5-[2-(2-fluorophenoxy)-6-methylpyrimidin-4-yl]-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[2-(2-fluorophenoxy)-6-methylpyrimidin-4-yl]-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-thiazol-2-amine
PubChem CID59295265
Molecular FormulaC25H26FN7OS
Molecular Weight491.60 g/mol
Exact Mass491.19
IUPAC Name5-[2-(2-fluorophenoxy)-6-methylpyrimidin-4-yl]-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-thiazol-2-amine
SMILESCc1cc(-c2cnc(Nc3ccc(CN4CCN(C)CC4)cn3)s2)nc(Oc2ccccc2F)n1
InChIInChI=1S/C25H26FN7OS/c1-17-13-20(30-24(29-17)34-21-6-4-3-5-19(21)26)22-15-28-25(35-22)31-23-8-7-18(14-27-23)16-33-11-9-32(2)10-12-33/h3-8,13-15H,9-12,16H2,1-2H3,(H,27,28,31)
InChIKeyMLZSSDCJMHASCM-UHFFFAOYSA-N
XLogP4.73
TPSA79.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-fluorophenoxy)-6-methylpyrimidin-4-yl]-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-thiazol-2-amine?
The IUPAC name of 5-[2-(2-fluorophenoxy)-6-methylpyrimidin-4-yl]-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-thiazol-2-amine (CID 59295265) is 5-[2-(2-fluorophenoxy)-6-methylpyrimidin-4-yl]-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[2-(2-fluorophenoxy)-6-methylpyrimidin-4-yl]-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-[2-(2-fluorophenoxy)-6-methylpyrimidin-4-yl]-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-thiazol-2-amine is Cc1cc(-c2cnc(Nc3ccc(CN4CCN(C)CC4)cn3)s2)nc(Oc2ccccc2F)n1.
What is the InChIKey of 5-[2-(2-fluorophenoxy)-6-methylpyrimidin-4-yl]-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-thiazol-2-amine?
The InChIKey is MLZSSDCJMHASCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7OS/c1-17-13-20(30-24(29-17)34-21-6-4-3-5-19(21)26)22-15-28-25(35-22)31-23-8-7-18(14-27-23)16-33-11-9-32(2)10-12-33/h3-8,13-15H,9-12,16H2,1-2H3,(H,27,28,31).
What are the key properties of 5-[2-(2-fluorophenoxy)-6-methylpyrimidin-4-yl]-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-thiazol-2-amine?
5-[2-(2-fluorophenoxy)-6-methylpyrimidin-4-yl]-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-thiazol-2-amine has a molecular weight of 491.60 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-fluorophenoxy)-6-methylpyrimidin-4-yl]-N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 59295265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).