4-fluoro-3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-6-methyl-2-pyridinyl]benzenesulfonamide

C19H20FN5O3S2 — CID 164925475

IUPAC4-fluoro-3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-6-methyl-2-pyridinyl]benzenesulfonamide
SMILESCSc1ncc(CO)c(NCc2ccc(-c3cc(S(N)(=O)=O)ccc3F)nc2C)n1
InChIInChI=1S/C19H20FN5O3S2/c1-11-12(8-22-18-13(10-26)9-23-19(25-18)29-2)3-6-17(24-11)15-7-14(30(21,27)28)4-5-16(15)20/h3-7,9,26H,8,10H2,1-2H3,(H2,21,27,28)(H,22,23,25)
InChIKeyPDDZWWRUBBKWBA-UHFFFAOYSA-N
MW449.53 g/mol
LogP2.46
Rot. Bonds7

About 4-fluoro-3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-6-methyl-2-pyridinyl]benzenesulfonamide

4-fluoro-3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-6-methyl-2-pyridinyl]benzenesulfonamide (PubChem CID 164925475) has the molecular formula C19H20FN5O3S2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 4-fluoro-3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-6-methyl-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-6-methyl-2-pyridinyl]benzenesulfonamide
PubChem CID164925475
Molecular FormulaC19H20FN5O3S2
Molecular Weight449.53 g/mol
Exact Mass449.10
IUPAC Name4-fluoro-3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-6-methyl-2-pyridinyl]benzenesulfonamide
SMILESCSc1ncc(CO)c(NCc2ccc(-c3cc(S(N)(=O)=O)ccc3F)nc2C)n1
InChIInChI=1S/C19H20FN5O3S2/c1-11-12(8-22-18-13(10-26)9-23-19(25-18)29-2)3-6-17(24-11)15-7-14(30(21,27)28)4-5-16(15)20/h3-7,9,26H,8,10H2,1-2H3,(H2,21,27,28)(H,22,23,25)
InChIKeyPDDZWWRUBBKWBA-UHFFFAOYSA-N
XLogP2.46
TPSA131.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-6-methyl-2-pyridinyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-6-methyl-2-pyridinyl]benzenesulfonamide (CID 164925475) is 4-fluoro-3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-6-methyl-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-6-methyl-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-6-methyl-2-pyridinyl]benzenesulfonamide is CSc1ncc(CO)c(NCc2ccc(-c3cc(S(N)(=O)=O)ccc3F)nc2C)n1.
What is the InChIKey of 4-fluoro-3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-6-methyl-2-pyridinyl]benzenesulfonamide?
The InChIKey is PDDZWWRUBBKWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O3S2/c1-11-12(8-22-18-13(10-26)9-23-19(25-18)29-2)3-6-17(24-11)15-7-14(30(21,27)28)4-5-16(15)20/h3-7,9,26H,8,10H2,1-2H3,(H2,21,27,28)(H,22,23,25).
What are the key properties of 4-fluoro-3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-6-methyl-2-pyridinyl]benzenesulfonamide?
4-fluoro-3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-6-methyl-2-pyridinyl]benzenesulfonamide has a molecular weight of 449.53 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-6-methyl-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 164925475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).