2-[6-(2-aminopyrimidin-5-yl)-5-fluoro-3-pyridinyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide

C18H18FN5O3S — CID 90329784

IUPAC2-[6-(2-aminopyrimidin-5-yl)-5-fluoro-3-pyridinyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide
SMILESC[C@@H](CO)NS(=O)(=O)c1ccccc1-c1cnc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C18H18FN5O3S/c1-11(10-25)24-28(26,27)16-5-3-2-4-14(16)12-6-15(19)17(21-7-12)13-8-22-18(20)23-9-13/h2-9,11,24-25H,10H2,1H3,(H2,20,22,23)/t11-/m0/s1
InChIKeyXWYMPWIRWLZINQ-NSHDSACASA-N
MW403.44 g/mol
LogP1.59
Rot. Bonds6

About 2-[6-(2-aminopyrimidin-5-yl)-5-fluoro-3-pyridinyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide

2-[6-(2-aminopyrimidin-5-yl)-5-fluoro-3-pyridinyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide (PubChem CID 90329784) has the molecular formula C18H18FN5O3S and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[6-(2-aminopyrimidin-5-yl)-5-fluoro-3-pyridinyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[6-(2-aminopyrimidin-5-yl)-5-fluoro-3-pyridinyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide
PubChem CID90329784
Molecular FormulaC18H18FN5O3S
Molecular Weight403.44 g/mol
Exact Mass403.11
IUPAC Name2-[6-(2-aminopyrimidin-5-yl)-5-fluoro-3-pyridinyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide
SMILESC[C@@H](CO)NS(=O)(=O)c1ccccc1-c1cnc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C18H18FN5O3S/c1-11(10-25)24-28(26,27)16-5-3-2-4-14(16)12-6-15(19)17(21-7-12)13-8-22-18(20)23-9-13/h2-9,11,24-25H,10H2,1H3,(H2,20,22,23)/t11-/m0/s1
InChIKeyXWYMPWIRWLZINQ-NSHDSACASA-N
XLogP1.59
TPSA131.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-aminopyrimidin-5-yl)-5-fluoro-3-pyridinyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide?
The IUPAC name of 2-[6-(2-aminopyrimidin-5-yl)-5-fluoro-3-pyridinyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide (CID 90329784) is 2-[6-(2-aminopyrimidin-5-yl)-5-fluoro-3-pyridinyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-[6-(2-aminopyrimidin-5-yl)-5-fluoro-3-pyridinyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide?
The canonical SMILES for 2-[6-(2-aminopyrimidin-5-yl)-5-fluoro-3-pyridinyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide is C[C@@H](CO)NS(=O)(=O)c1ccccc1-c1cnc(-c2cnc(N)nc2)c(F)c1.
What is the InChIKey of 2-[6-(2-aminopyrimidin-5-yl)-5-fluoro-3-pyridinyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide?
The InChIKey is XWYMPWIRWLZINQ-NSHDSACASA-N. The full InChI is InChI=1S/C18H18FN5O3S/c1-11(10-25)24-28(26,27)16-5-3-2-4-14(16)12-6-15(19)17(21-7-12)13-8-22-18(20)23-9-13/h2-9,11,24-25H,10H2,1H3,(H2,20,22,23)/t11-/m0/s1.
What are the key properties of 2-[6-(2-aminopyrimidin-5-yl)-5-fluoro-3-pyridinyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide?
2-[6-(2-aminopyrimidin-5-yl)-5-fluoro-3-pyridinyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide has a molecular weight of 403.44 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-aminopyrimidin-5-yl)-5-fluoro-3-pyridinyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 90329784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).