4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[(3-methylphenyl)methylsulfanyl]-8H-pteridin-7-one

C17H19N5O2S — CID 68814142

IUPAC4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[(3-methylphenyl)methylsulfanyl]-8H-pteridin-7-one
SMILESCc1cccc(CSc2nc(N[C@H](C)CO)c3ncc(=O)[nH]c3n2)c1
InChIInChI=1S/C17H19N5O2S/c1-10-4-3-5-12(6-10)9-25-17-21-15(19-11(2)8-23)14-16(22-17)20-13(24)7-18-14/h3-7,11,23H,8-9H2,1-2H3,(H2,19,20,21,22,24)/t11-/m1/s1
InChIKeyPNLILNSUFARULY-LLVKDONJSA-N
MW357.44 g/mol
LogP2.11
Rot. Bonds6

About 4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[(3-methylphenyl)methylsulfanyl]-8H-pteridin-7-one

4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[(3-methylphenyl)methylsulfanyl]-8H-pteridin-7-one (PubChem CID 68814142) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is 4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[(3-methylphenyl)methylsulfanyl]-8H-pteridin-7-one.

Molecular Properties

Compound Name4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[(3-methylphenyl)methylsulfanyl]-8H-pteridin-7-one
PubChem CID68814142
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC Name4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[(3-methylphenyl)methylsulfanyl]-8H-pteridin-7-one
SMILESCc1cccc(CSc2nc(N[C@H](C)CO)c3ncc(=O)[nH]c3n2)c1
InChIInChI=1S/C17H19N5O2S/c1-10-4-3-5-12(6-10)9-25-17-21-15(19-11(2)8-23)14-16(22-17)20-13(24)7-18-14/h3-7,11,23H,8-9H2,1-2H3,(H2,19,20,21,22,24)/t11-/m1/s1
InChIKeyPNLILNSUFARULY-LLVKDONJSA-N
XLogP2.11
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[(3-methylphenyl)methylsulfanyl]-8H-pteridin-7-one?
The IUPAC name of 4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[(3-methylphenyl)methylsulfanyl]-8H-pteridin-7-one (CID 68814142) is 4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[(3-methylphenyl)methylsulfanyl]-8H-pteridin-7-one.
What is the SMILES notation for 4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[(3-methylphenyl)methylsulfanyl]-8H-pteridin-7-one?
The canonical SMILES for 4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[(3-methylphenyl)methylsulfanyl]-8H-pteridin-7-one is Cc1cccc(CSc2nc(N[C@H](C)CO)c3ncc(=O)[nH]c3n2)c1.
What is the InChIKey of 4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[(3-methylphenyl)methylsulfanyl]-8H-pteridin-7-one?
The InChIKey is PNLILNSUFARULY-LLVKDONJSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-10-4-3-5-12(6-10)9-25-17-21-15(19-11(2)8-23)14-16(22-17)20-13(24)7-18-14/h3-7,11,23H,8-9H2,1-2H3,(H2,19,20,21,22,24)/t11-/m1/s1.
What are the key properties of 4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[(3-methylphenyl)methylsulfanyl]-8H-pteridin-7-one?
4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[(3-methylphenyl)methylsulfanyl]-8H-pteridin-7-one has a molecular weight of 357.44 g/mol, XLogP of 2.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[(3-methylphenyl)methylsulfanyl]-8H-pteridin-7-one is sourced from PubChem (CID 68814142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).