2-[[6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-yl]amino]ethanol

C21H19ClN6OS — CID 169075110

IUPAC2-[[6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-yl]amino]ethanol
SMILESCSc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(NCCO)nc2n1
InChIInChI=1S/C21H19ClN6OS/c1-12-9-23-11-18(26-12)13-3-4-15(17(22)8-13)16-7-14-10-25-21(30-2)28-19(14)27-20(16)24-5-6-29/h3-4,7-11,29H,5-6H2,1-2H3,(H,24,25,27,28)
InChIKeyZOWZLITULOHHER-UHFFFAOYSA-N
MW438.94 g/mol
LogP4.24
Rot. Bonds6

About 2-[[6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-yl]amino]ethanol

2-[[6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-yl]amino]ethanol (PubChem CID 169075110) has the molecular formula C21H19ClN6OS and a molecular weight of 438.94 g/mol. Its IUPAC name is 2-[[6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-yl]amino]ethanol
PubChem CID169075110
Molecular FormulaC21H19ClN6OS
Molecular Weight438.94 g/mol
Exact Mass438.10
IUPAC Name2-[[6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-yl]amino]ethanol
SMILESCSc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(NCCO)nc2n1
InChIInChI=1S/C21H19ClN6OS/c1-12-9-23-11-18(26-12)13-3-4-15(17(22)8-13)16-7-14-10-25-21(30-2)28-19(14)27-20(16)24-5-6-29/h3-4,7-11,29H,5-6H2,1-2H3,(H,24,25,27,28)
InChIKeyZOWZLITULOHHER-UHFFFAOYSA-N
XLogP4.24
TPSA96.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-yl]amino]ethanol?
The IUPAC name of 2-[[6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-yl]amino]ethanol (CID 169075110) is 2-[[6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-yl]amino]ethanol.
What is the SMILES notation for 2-[[6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-yl]amino]ethanol?
The canonical SMILES for 2-[[6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-yl]amino]ethanol is CSc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(NCCO)nc2n1.
What is the InChIKey of 2-[[6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-yl]amino]ethanol?
The InChIKey is ZOWZLITULOHHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6OS/c1-12-9-23-11-18(26-12)13-3-4-15(17(22)8-13)16-7-14-10-25-21(30-2)28-19(14)27-20(16)24-5-6-29/h3-4,7-11,29H,5-6H2,1-2H3,(H,24,25,27,28).
What are the key properties of 2-[[6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-yl]amino]ethanol?
2-[[6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-yl]amino]ethanol has a molecular weight of 438.94 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-yl]amino]ethanol is sourced from PubChem (CID 169075110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).