2-[(2,3-difluorophenyl)methylsulfanyl]-4-(2-hydroxypropylamino)-8H-pteridin-7-one

C16H15F2N5O2S — CID 22505954

IUPAC2-[(2,3-difluorophenyl)methylsulfanyl]-4-(2-hydroxypropylamino)-8H-pteridin-7-one
SMILESCC(O)CNc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)cnc12
InChIInChI=1S/C16H15F2N5O2S/c1-8(24)5-20-14-13-15(21-11(25)6-19-13)23-16(22-14)26-7-9-3-2-4-10(17)12(9)18/h2-4,6,8,24H,5,7H2,1H3,(H2,20,21,22,23,25)
InChIKeyCTTSXKXRFZXVFC-UHFFFAOYSA-N
MW379.39 g/mol
LogP2.08
Rot. Bonds6

About 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(2-hydroxypropylamino)-8H-pteridin-7-one

2-[(2,3-difluorophenyl)methylsulfanyl]-4-(2-hydroxypropylamino)-8H-pteridin-7-one (PubChem CID 22505954) has the molecular formula C16H15F2N5O2S and a molecular weight of 379.39 g/mol. Its IUPAC name is 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(2-hydroxypropylamino)-8H-pteridin-7-one.

Molecular Properties

Compound Name2-[(2,3-difluorophenyl)methylsulfanyl]-4-(2-hydroxypropylamino)-8H-pteridin-7-one
PubChem CID22505954
Molecular FormulaC16H15F2N5O2S
Molecular Weight379.39 g/mol
Exact Mass379.09
IUPAC Name2-[(2,3-difluorophenyl)methylsulfanyl]-4-(2-hydroxypropylamino)-8H-pteridin-7-one
SMILESCC(O)CNc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)cnc12
InChIInChI=1S/C16H15F2N5O2S/c1-8(24)5-20-14-13-15(21-11(25)6-19-13)23-16(22-14)26-7-9-3-2-4-10(17)12(9)18/h2-4,6,8,24H,5,7H2,1H3,(H2,20,21,22,23,25)
InChIKeyCTTSXKXRFZXVFC-UHFFFAOYSA-N
XLogP2.08
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(2-hydroxypropylamino)-8H-pteridin-7-one?
The IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(2-hydroxypropylamino)-8H-pteridin-7-one (CID 22505954) is 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(2-hydroxypropylamino)-8H-pteridin-7-one.
What is the SMILES notation for 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(2-hydroxypropylamino)-8H-pteridin-7-one?
The canonical SMILES for 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(2-hydroxypropylamino)-8H-pteridin-7-one is CC(O)CNc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)cnc12.
What is the InChIKey of 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(2-hydroxypropylamino)-8H-pteridin-7-one?
The InChIKey is CTTSXKXRFZXVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N5O2S/c1-8(24)5-20-14-13-15(21-11(25)6-19-13)23-16(22-14)26-7-9-3-2-4-10(17)12(9)18/h2-4,6,8,24H,5,7H2,1H3,(H2,20,21,22,23,25).
What are the key properties of 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(2-hydroxypropylamino)-8H-pteridin-7-one?
2-[(2,3-difluorophenyl)methylsulfanyl]-4-(2-hydroxypropylamino)-8H-pteridin-7-one has a molecular weight of 379.39 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(2-hydroxypropylamino)-8H-pteridin-7-one is sourced from PubChem (CID 22505954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).