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

C18H18FN5O3S2 — CID 167190020

IUPAC2-fluoro-3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]benzenesulfonamide
SMILESCSc1ncc(CO)c(NCc2ccc(-c3cccc(S(N)(=O)=O)c3F)nc2)n1
InChIInChI=1S/C18H18FN5O3S2/c1-28-18-23-9-12(10-25)17(24-18)22-8-11-5-6-14(21-7-11)13-3-2-4-15(16(13)19)29(20,26)27/h2-7,9,25H,8,10H2,1H3,(H2,20,26,27)(H,22,23,24)
InChIKeyKNVXQHIPCOYOTJ-UHFFFAOYSA-N
MW435.51 g/mol
LogP2.15
Rot. Bonds7

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

2-fluoro-3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]benzenesulfonamide (PubChem CID 167190020) has the molecular formula C18H18FN5O3S2 and a molecular weight of 435.51 g/mol. Its IUPAC name is 2-fluoro-3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]benzenesulfonamide
PubChem CID167190020
Molecular FormulaC18H18FN5O3S2
Molecular Weight435.51 g/mol
Exact Mass435.08
IUPAC Name2-fluoro-3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]benzenesulfonamide
SMILESCSc1ncc(CO)c(NCc2ccc(-c3cccc(S(N)(=O)=O)c3F)nc2)n1
InChIInChI=1S/C18H18FN5O3S2/c1-28-18-23-9-12(10-25)17(24-18)22-8-11-5-6-14(21-7-11)13-3-2-4-15(16(13)19)29(20,26)27/h2-7,9,25H,8,10H2,1H3,(H2,20,26,27)(H,22,23,24)
InChIKeyKNVXQHIPCOYOTJ-UHFFFAOYSA-N
XLogP2.15
TPSA131.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]benzenesulfonamide?
The IUPAC name of 2-fluoro-3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]benzenesulfonamide (CID 167190020) is 2-fluoro-3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]benzenesulfonamide is CSc1ncc(CO)c(NCc2ccc(-c3cccc(S(N)(=O)=O)c3F)nc2)n1.
What is the InChIKey of 2-fluoro-3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]benzenesulfonamide?
The InChIKey is KNVXQHIPCOYOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O3S2/c1-28-18-23-9-12(10-25)17(24-18)22-8-11-5-6-14(21-7-11)13-3-2-4-15(16(13)19)29(20,26)27/h2-7,9,25H,8,10H2,1H3,(H2,20,26,27)(H,22,23,24).
What are the key properties of 2-fluoro-3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]benzenesulfonamide?
2-fluoro-3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]benzenesulfonamide has a molecular weight of 435.51 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[5-[[[5-(hydroxymethyl)-2-methylsulfanylpyrimidin-4-yl]amino]methyl]-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 167190020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).