3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

C20H29BrN6O3S — CID 58891427

IUPAC3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCC[C@H](CO)Nc1nc(Nc2cccc(S(=O)(=O)NCCN3CCCC3)c2)ncc1Br
InChIInChI=1S/C20H29BrN6O3S/c1-2-15(14-28)24-19-18(21)13-22-20(26-19)25-16-6-5-7-17(12-16)31(29,30)23-8-11-27-9-3-4-10-27/h5-7,12-13,15,23,28H,2-4,8-11,14H2,1H3,(H2,22,24,25,26)/t15-/m1/s1
InChIKeyFQDMZEONIQIPCD-OAHLLOKOSA-N
MW513.46 g/mol
LogP2.54
Rot. Bonds11

About 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide

3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (PubChem CID 58891427) has the molecular formula C20H29BrN6O3S and a molecular weight of 513.46 g/mol. Its IUPAC name is 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
PubChem CID58891427
Molecular FormulaC20H29BrN6O3S
Molecular Weight513.46 g/mol
Exact Mass512.12
IUPAC Name3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
SMILESCC[C@H](CO)Nc1nc(Nc2cccc(S(=O)(=O)NCCN3CCCC3)c2)ncc1Br
InChIInChI=1S/C20H29BrN6O3S/c1-2-15(14-28)24-19-18(21)13-22-20(26-19)25-16-6-5-7-17(12-16)31(29,30)23-8-11-27-9-3-4-10-27/h5-7,12-13,15,23,28H,2-4,8-11,14H2,1H3,(H2,22,24,25,26)/t15-/m1/s1
InChIKeyFQDMZEONIQIPCD-OAHLLOKOSA-N
XLogP2.54
TPSA119.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.46
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide (CID 58891427) is 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is CC[C@H](CO)Nc1nc(Nc2cccc(S(=O)(=O)NCCN3CCCC3)c2)ncc1Br.
What is the InChIKey of 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
The InChIKey is FQDMZEONIQIPCD-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H29BrN6O3S/c1-2-15(14-28)24-19-18(21)13-22-20(26-19)25-16-6-5-7-17(12-16)31(29,30)23-8-11-27-9-3-4-10-27/h5-7,12-13,15,23,28H,2-4,8-11,14H2,1H3,(H2,22,24,25,26)/t15-/m1/s1.
What are the key properties of 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide?
3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide has a molecular weight of 513.46 g/mol, XLogP of 2.54, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-4-[[(2R)-1-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 58891427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).