3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(3-fluorophenyl)methyl]benzenesulfonamide

C20H21BrFN5O3S — CID 58890922

IUPAC3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(3-fluorophenyl)methyl]benzenesulfonamide
SMILESC[C@H](CO)Nc1nc(Nc2cccc(S(=O)(=O)NCc3cccc(F)c3)c2)ncc1Br
InChIInChI=1S/C20H21BrFN5O3S/c1-13(12-28)25-19-18(21)11-23-20(27-19)26-16-6-3-7-17(9-16)31(29,30)24-10-14-4-2-5-15(22)8-14/h2-9,11,13,24,28H,10,12H2,1H3,(H2,23,25,26,27)/t13-/m1/s1
InChIKeyNNYSAPFTRZPKQP-CYBMUJFWSA-N
MW510.39 g/mol
LogP3.39
Rot. Bonds9

About 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(3-fluorophenyl)methyl]benzenesulfonamide

3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(3-fluorophenyl)methyl]benzenesulfonamide (PubChem CID 58890922) has the molecular formula C20H21BrFN5O3S and a molecular weight of 510.39 g/mol. Its IUPAC name is 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(3-fluorophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(3-fluorophenyl)methyl]benzenesulfonamide
PubChem CID58890922
Molecular FormulaC20H21BrFN5O3S
Molecular Weight510.39 g/mol
Exact Mass509.05
IUPAC Name3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(3-fluorophenyl)methyl]benzenesulfonamide
SMILESC[C@H](CO)Nc1nc(Nc2cccc(S(=O)(=O)NCc3cccc(F)c3)c2)ncc1Br
InChIInChI=1S/C20H21BrFN5O3S/c1-13(12-28)25-19-18(21)11-23-20(27-19)26-16-6-3-7-17(9-16)31(29,30)24-10-14-4-2-5-15(22)8-14/h2-9,11,13,24,28H,10,12H2,1H3,(H2,23,25,26,27)/t13-/m1/s1
InChIKeyNNYSAPFTRZPKQP-CYBMUJFWSA-N
XLogP3.39
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.39
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(3-fluorophenyl)methyl]benzenesulfonamide?
The IUPAC name of 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(3-fluorophenyl)methyl]benzenesulfonamide (CID 58890922) is 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(3-fluorophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(3-fluorophenyl)methyl]benzenesulfonamide?
The canonical SMILES for 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(3-fluorophenyl)methyl]benzenesulfonamide is C[C@H](CO)Nc1nc(Nc2cccc(S(=O)(=O)NCc3cccc(F)c3)c2)ncc1Br.
What is the InChIKey of 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(3-fluorophenyl)methyl]benzenesulfonamide?
The InChIKey is NNYSAPFTRZPKQP-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21BrFN5O3S/c1-13(12-28)25-19-18(21)11-23-20(27-19)26-16-6-3-7-17(9-16)31(29,30)24-10-14-4-2-5-15(22)8-14/h2-9,11,13,24,28H,10,12H2,1H3,(H2,23,25,26,27)/t13-/m1/s1.
What are the key properties of 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(3-fluorophenyl)methyl]benzenesulfonamide?
3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(3-fluorophenyl)methyl]benzenesulfonamide has a molecular weight of 510.39 g/mol, XLogP of 3.39, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[(3-fluorophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 58890922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).