(4-hydroxypiperidin-1-yl)-[5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazin-2-yl]methanone

C19H27N7O2S — CID 154604263

IUPAC(4-hydroxypiperidin-1-yl)-[5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazin-2-yl]methanone
SMILESCSc1cnc(NCC(C)CNc2cnc(C(=O)N3CCC(O)CC3)cn2)nc1
InChIInChI=1S/C19H27N7O2S/c1-13(8-23-19-24-9-15(29-2)10-25-19)7-21-17-12-20-16(11-22-17)18(28)26-5-3-14(27)4-6-26/h9-14,27H,3-8H2,1-2H3,(H,21,22)(H,23,24,25)
InChIKeyGQVYKICXGQCXGU-UHFFFAOYSA-N
MW417.54 g/mol
LogP1.75
Rot. Bonds8

About (4-hydroxypiperidin-1-yl)-[5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazin-2-yl]methanone

(4-hydroxypiperidin-1-yl)-[5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazin-2-yl]methanone (PubChem CID 154604263) has the molecular formula C19H27N7O2S and a molecular weight of 417.54 g/mol. Its IUPAC name is (4-hydroxypiperidin-1-yl)-[5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazin-2-yl]methanone.

Molecular Properties

Compound Name(4-hydroxypiperidin-1-yl)-[5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazin-2-yl]methanone
PubChem CID154604263
Molecular FormulaC19H27N7O2S
Molecular Weight417.54 g/mol
Exact Mass417.19
IUPAC Name(4-hydroxypiperidin-1-yl)-[5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazin-2-yl]methanone
SMILESCSc1cnc(NCC(C)CNc2cnc(C(=O)N3CCC(O)CC3)cn2)nc1
InChIInChI=1S/C19H27N7O2S/c1-13(8-23-19-24-9-15(29-2)10-25-19)7-21-17-12-20-16(11-22-17)18(28)26-5-3-14(27)4-6-26/h9-14,27H,3-8H2,1-2H3,(H,21,22)(H,23,24,25)
InChIKeyGQVYKICXGQCXGU-UHFFFAOYSA-N
XLogP1.75
TPSA116.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxypiperidin-1-yl)-[5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazin-2-yl]methanone?
The IUPAC name of (4-hydroxypiperidin-1-yl)-[5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazin-2-yl]methanone (CID 154604263) is (4-hydroxypiperidin-1-yl)-[5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazin-2-yl]methanone.
What is the SMILES notation for (4-hydroxypiperidin-1-yl)-[5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazin-2-yl]methanone?
The canonical SMILES for (4-hydroxypiperidin-1-yl)-[5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazin-2-yl]methanone is CSc1cnc(NCC(C)CNc2cnc(C(=O)N3CCC(O)CC3)cn2)nc1.
What is the InChIKey of (4-hydroxypiperidin-1-yl)-[5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazin-2-yl]methanone?
The InChIKey is GQVYKICXGQCXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7O2S/c1-13(8-23-19-24-9-15(29-2)10-25-19)7-21-17-12-20-16(11-22-17)18(28)26-5-3-14(27)4-6-26/h9-14,27H,3-8H2,1-2H3,(H,21,22)(H,23,24,25).
What are the key properties of (4-hydroxypiperidin-1-yl)-[5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazin-2-yl]methanone?
(4-hydroxypiperidin-1-yl)-[5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazin-2-yl]methanone has a molecular weight of 417.54 g/mol, XLogP of 1.75, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxypiperidin-1-yl)-[5-[[2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]pyrazin-2-yl]methanone is sourced from PubChem (CID 154604263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).