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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Related Compounds

3-[[4-[2-(3-Hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 71458568
2-[6-(2-Aminopyrimidin-5-yl)pyridin-3-yl]-N-[(2R)-2-hydroxypropyl]benzenesulfonamide
CID 90313368
2-[6-(2-Aminopyrimidin-5-yl)pyridin-3-yl]-N-[(1R)-2-hydroxy-1-methylethyl]benzenesulfonamide
CID 90314053
2-[6-(2-Aminopyrimidin-5-yl)pyridin-3-yl]-N-[(2S)-2-hydroxypropyl]benzenesulfonamide
CID 90314845
6-[2-(butylamino)-4-[(4-hydroxycyclohexyl)amino]pyrimidin-5-yl]-N-(piperidin-4-ylmethyl)pyridine-3-sulfonamide
CID 117849610
N-[5-[4-ethyl-6-(4-hydroxypiperidin-1-yl)pyrimidin-5-yl]-2-methyl-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 71229104
2-[6-(2-aminopyrimidin-5-yl)-5-fluoro-2-pyridinyl]-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 118598423
4-Fluoro-3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-6-methyl-2-pyridinyl]benzenesulfonamide
CID 164925475
3-[3-Fluoro-4-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide
CID 164926043
3-[2-Fluoro-4-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide
CID 164926118
3-Fluoro-4-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-3-pyridinyl]benzenesulfonamide
CID 164926237
2-Fluoro-5-[4-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]phenyl]benzenesulfonamide
CID 167189628

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).