4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfinamide

C14H18BrN5O2S — CID 122185735

IUPAC4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfinamide
SMILESC[C@@H](O)[C@@H](C)Nc1nc(Nc2ccc(S(N)=O)cc2)ncc1Br
InChIInChI=1S/C14H18BrN5O2S/c1-8(9(2)21)18-13-12(15)7-17-14(20-13)19-10-3-5-11(6-4-10)23(16)22/h3-9,21H,16H2,1-2H3,(H2,17,18,19,20)/t8-,9-,23?/m1/s1
InChIKeyCKQXWWXJHFTWJZ-BIJWWHILSA-N
MW400.30 g/mol
LogP2.15
Rot. Bonds6

About 4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfinamide

4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfinamide (PubChem CID 122185735) has the molecular formula C14H18BrN5O2S and a molecular weight of 400.30 g/mol. Its IUPAC name is 4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfinamide.

Molecular Properties

Compound Name4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfinamide
PubChem CID122185735
Molecular FormulaC14H18BrN5O2S
Molecular Weight400.30 g/mol
Exact Mass399.04
IUPAC Name4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfinamide
SMILESC[C@@H](O)[C@@H](C)Nc1nc(Nc2ccc(S(N)=O)cc2)ncc1Br
InChIInChI=1S/C14H18BrN5O2S/c1-8(9(2)21)18-13-12(15)7-17-14(20-13)19-10-3-5-11(6-4-10)23(16)22/h3-9,21H,16H2,1-2H3,(H2,17,18,19,20)/t8-,9-,23?/m1/s1
InChIKeyCKQXWWXJHFTWJZ-BIJWWHILSA-N
XLogP2.15
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.30
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfinamide?
The IUPAC name of 4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfinamide (CID 122185735) is 4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfinamide.
What is the SMILES notation for 4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfinamide?
The canonical SMILES for 4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfinamide is C[C@@H](O)[C@@H](C)Nc1nc(Nc2ccc(S(N)=O)cc2)ncc1Br.
What is the InChIKey of 4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfinamide?
The InChIKey is CKQXWWXJHFTWJZ-BIJWWHILSA-N. The full InChI is InChI=1S/C14H18BrN5O2S/c1-8(9(2)21)18-13-12(15)7-17-14(20-13)19-10-3-5-11(6-4-10)23(16)22/h3-9,21H,16H2,1-2H3,(H2,17,18,19,20)/t8-,9-,23?/m1/s1.
What are the key properties of 4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfinamide?
4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfinamide has a molecular weight of 400.30 g/mol, XLogP of 2.15, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfinamide is sourced from PubChem (CID 122185735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).