4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide

C15H23BrN6O3S2 — CID 58981889

IUPAC4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide
SMILESC[C@H](CO)Nc1nc(Nc2csc(S(=O)(=O)NCCN(C)C)c2)ncc1Br
InChIInChI=1S/C15H23BrN6O3S2/c1-10(8-23)19-14-12(16)7-17-15(21-14)20-11-6-13(26-9-11)27(24,25)18-4-5-22(2)3/h6-7,9-10,18,23H,4-5,8H2,1-3H3,(H2,17,19,20,21)/t10-/m1/s1
InChIKeyKIAPXVNFERSWRV-SNVBAGLBSA-N
MW479.43 g/mol
LogP1.68
Rot. Bonds10

About 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide

4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide (PubChem CID 58981889) has the molecular formula C15H23BrN6O3S2 and a molecular weight of 479.43 g/mol. Its IUPAC name is 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide
PubChem CID58981889
Molecular FormulaC15H23BrN6O3S2
Molecular Weight479.43 g/mol
Exact Mass478.05
IUPAC Name4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide
SMILESC[C@H](CO)Nc1nc(Nc2csc(S(=O)(=O)NCCN(C)C)c2)ncc1Br
InChIInChI=1S/C15H23BrN6O3S2/c1-10(8-23)19-14-12(16)7-17-15(21-14)20-11-6-13(26-9-11)27(24,25)18-4-5-22(2)3/h6-7,9-10,18,23H,4-5,8H2,1-3H3,(H2,17,19,20,21)/t10-/m1/s1
InChIKeyKIAPXVNFERSWRV-SNVBAGLBSA-N
XLogP1.68
TPSA119.48 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide?
The IUPAC name of 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide (CID 58981889) is 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide.
What is the SMILES notation for 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide?
The canonical SMILES for 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide is C[C@H](CO)Nc1nc(Nc2csc(S(=O)(=O)NCCN(C)C)c2)ncc1Br.
What is the InChIKey of 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide?
The InChIKey is KIAPXVNFERSWRV-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H23BrN6O3S2/c1-10(8-23)19-14-12(16)7-17-15(21-14)20-11-6-13(26-9-11)27(24,25)18-4-5-22(2)3/h6-7,9-10,18,23H,4-5,8H2,1-3H3,(H2,17,19,20,21)/t10-/m1/s1.
What are the key properties of 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide?
4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide has a molecular weight of 479.43 g/mol, XLogP of 1.68, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]thiophene-2-sulfonamide is sourced from PubChem (CID 58981889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).