5-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]pyridine-3-sulfonamide

C17H18N6O3S2 — CID 167189818

IUPAC5-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]pyridine-3-sulfonamide
SMILESCSc1ncc(CO)c(NCc2ccc(-c3cncc(S(N)(=O)=O)c3)nc2)n1
InChIInChI=1S/C17H18N6O3S2/c1-27-17-22-8-13(10-24)16(23-17)21-6-11-2-3-15(20-5-11)12-4-14(9-19-7-12)28(18,25)26/h2-5,7-9,24H,6,10H2,1H3,(H2,18,25,26)(H,21,22,23)
InChIKeyBMYZOQWRISFJKS-UHFFFAOYSA-N
MW418.50 g/mol
LogP1.41
Rot. Bonds7

About 5-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]pyridine-3-sulfonamide

5-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]pyridine-3-sulfonamide (PubChem CID 167189818) has the molecular formula C17H18N6O3S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 5-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]pyridine-3-sulfonamide
PubChem CID167189818
Molecular FormulaC17H18N6O3S2
Molecular Weight418.50 g/mol
Exact Mass418.09
IUPAC Name5-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]pyridine-3-sulfonamide
SMILESCSc1ncc(CO)c(NCc2ccc(-c3cncc(S(N)(=O)=O)c3)nc2)n1
InChIInChI=1S/C17H18N6O3S2/c1-27-17-22-8-13(10-24)16(23-17)21-6-11-2-3-15(20-5-11)12-4-14(9-19-7-12)28(18,25)26/h2-5,7-9,24H,6,10H2,1H3,(H2,18,25,26)(H,21,22,23)
InChIKeyBMYZOQWRISFJKS-UHFFFAOYSA-N
XLogP1.41
TPSA143.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]pyridine-3-sulfonamide?
The IUPAC name of 5-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]pyridine-3-sulfonamide (CID 167189818) is 5-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]pyridine-3-sulfonamide.
What is the SMILES notation for 5-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]pyridine-3-sulfonamide?
The canonical SMILES for 5-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]pyridine-3-sulfonamide is CSc1ncc(CO)c(NCc2ccc(-c3cncc(S(N)(=O)=O)c3)nc2)n1.
What is the InChIKey of 5-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]pyridine-3-sulfonamide?
The InChIKey is BMYZOQWRISFJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3S2/c1-27-17-22-8-13(10-24)16(23-17)21-6-11-2-3-15(20-5-11)12-4-14(9-19-7-12)28(18,25)26/h2-5,7-9,24H,6,10H2,1H3,(H2,18,25,26)(H,21,22,23).
What are the key properties of 5-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]pyridine-3-sulfonamide?
5-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]pyridine-3-sulfonamide has a molecular weight of 418.50 g/mol, XLogP of 1.41, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]pyridine-3-sulfonamide is sourced from PubChem (CID 167189818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).