(2R)-1-(1-adamantyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropan-1-one

C17H24N4OS — CID 40952531

IUPAC(2R)-1-(1-adamantyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropan-1-one
SMILESC[C@@H](Sc1nc(N)cc(N)n1)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H24N4OS/c1-9(23-16-20-13(18)5-14(19)21-16)15(22)17-6-10-2-11(7-17)4-12(3-10)8-17/h5,9-12H,2-4,6-8H2,1H3,(H4,18,19,20,21)/t9-,10?,11?,12?,17?/m1/s1
InChIKeyLGQGWCFCUIBJLU-RODOAYEJSA-N
MW332.47 g/mol
LogP2.91
Rot. Bonds4

About (2R)-1-(1-adamantyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropan-1-one

(2R)-1-(1-adamantyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropan-1-one (PubChem CID 40952531) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is (2R)-1-(1-adamantyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-(1-adamantyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropan-1-one
PubChem CID40952531
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name(2R)-1-(1-adamantyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropan-1-one
SMILESC[C@@H](Sc1nc(N)cc(N)n1)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H24N4OS/c1-9(23-16-20-13(18)5-14(19)21-16)15(22)17-6-10-2-11(7-17)4-12(3-10)8-17/h5,9-12H,2-4,6-8H2,1H3,(H4,18,19,20,21)/t9-,10?,11?,12?,17?/m1/s1
InChIKeyLGQGWCFCUIBJLU-RODOAYEJSA-N
XLogP2.91
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1-adamantyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropan-1-one?
The IUPAC name of (2R)-1-(1-adamantyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropan-1-one (CID 40952531) is (2R)-1-(1-adamantyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropan-1-one.
What is the SMILES notation for (2R)-1-(1-adamantyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropan-1-one?
The canonical SMILES for (2R)-1-(1-adamantyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropan-1-one is C[C@@H](Sc1nc(N)cc(N)n1)C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2R)-1-(1-adamantyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropan-1-one?
The InChIKey is LGQGWCFCUIBJLU-RODOAYEJSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-9(23-16-20-13(18)5-14(19)21-16)15(22)17-6-10-2-11(7-17)4-12(3-10)8-17/h5,9-12H,2-4,6-8H2,1H3,(H4,18,19,20,21)/t9-,10?,11?,12?,17?/m1/s1.
What are the key properties of (2R)-1-(1-adamantyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropan-1-one?
(2R)-1-(1-adamantyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropan-1-one has a molecular weight of 332.47 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1-adamantyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropan-1-one is sourced from PubChem (CID 40952531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).