5-[[5-bromo-4-[3-(cyclopropylamino)butan-2-ylamino]pyrimidin-2-yl]amino]pyridine-2-sulfonamide;5-[[5-bromo-4-(3-oxobutan-2-ylamino)pyrimidin-2-yl]amino]pyridine-2-sulfonamide

C29H37Br2N13O5S2 — CID 159649105

IUPAC5-[[5-bromo-4-[3-(cyclopropylamino)butan-2-ylamino]pyrimidin-2-yl]amino]pyridine-2-sulfonamide;5-[[5-bromo-4-(3-oxobutan-2-ylamino)pyrimidin-2-yl]amino]pyridine-2-sulfonamide
SMILESCC(=O)C(C)Nc1nc(Nc2ccc(S(N)(=O)=O)nc2)ncc1Br.CC(Nc1nc(Nc2ccc(S(N)(=O)=O)nc2)ncc1Br)C(C)NC1CC1
InChIInChI=1S/C16H22BrN7O2S.C13H15BrN6O3S/c1-9(21-11-3-4-11)10(2)22-15-13(17)8-20-16(24-15)23-12-5-6-14(19-7-12)27(18,25)26;1-7(8(2)21)18-12-10(14)6-17-13(20-12)19-9-3-4-11(16-5-9)24(15,22)23/h5-11,21H,3-4H2,1-2H3,(H2,18,25,26)(H2,20,22,23,24);3-7H,1-2H3,(H2,15,22,23)(H2,17,18,19,20)
InChIKeyMRIKYALOIFJGAU-UHFFFAOYSA-N
MW871.64 g/mol
LogP3.38
Rot. Bonds14

About 5-[[5-bromo-4-[3-(cyclopropylamino)butan-2-ylamino]pyrimidin-2-yl]amino]pyridine-2-sulfonamide;5-[[5-bromo-4-(3-oxobutan-2-ylamino)pyrimidin-2-yl]amino]pyridine-2-sulfonamide

5-[[5-bromo-4-[3-(cyclopropylamino)butan-2-ylamino]pyrimidin-2-yl]amino]pyridine-2-sulfonamide;5-[[5-bromo-4-(3-oxobutan-2-ylamino)pyrimidin-2-yl]amino]pyridine-2-sulfonamide (PubChem CID 159649105) has the molecular formula C29H37Br2N13O5S2 and a molecular weight of 871.64 g/mol. Its IUPAC name is 5-[[5-bromo-4-[3-(cyclopropylamino)butan-2-ylamino]pyrimidin-2-yl]amino]pyridine-2-sulfonamide;5-[[5-bromo-4-(3-oxobutan-2-ylamino)pyrimidin-2-yl]amino]pyridine-2-sulfonamide.

Molecular Properties

Compound Name5-[[5-bromo-4-[3-(cyclopropylamino)butan-2-ylamino]pyrimidin-2-yl]amino]pyridine-2-sulfonamide;5-[[5-bromo-4-(3-oxobutan-2-ylamino)pyrimidin-2-yl]amino]pyridine-2-sulfonamide
PubChem CID159649105
Molecular FormulaC29H37Br2N13O5S2
Molecular Weight871.64 g/mol
Exact Mass869.08
IUPAC Name5-[[5-bromo-4-[3-(cyclopropylamino)butan-2-ylamino]pyrimidin-2-yl]amino]pyridine-2-sulfonamide;5-[[5-bromo-4-(3-oxobutan-2-ylamino)pyrimidin-2-yl]amino]pyridine-2-sulfonamide
SMILESCC(=O)C(C)Nc1nc(Nc2ccc(S(N)(=O)=O)nc2)ncc1Br.CC(Nc1nc(Nc2ccc(S(N)(=O)=O)nc2)ncc1Br)C(C)NC1CC1
InChIInChI=1S/C16H22BrN7O2S.C13H15BrN6O3S/c1-9(21-11-3-4-11)10(2)22-15-13(17)8-20-16(24-15)23-12-5-6-14(19-7-12)27(18,25)26;1-7(8(2)21)18-12-10(14)6-17-13(20-12)19-9-3-4-11(16-5-9)24(15,22)23/h5-11,21H,3-4H2,1-2H3,(H2,18,25,26)(H2,20,22,23,24);3-7H,1-2H3,(H2,15,22,23)(H2,17,18,19,20)
InChIKeyMRIKYALOIFJGAU-UHFFFAOYSA-N
XLogP3.38
TPSA274.88 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.64
LogP ≤ 53.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Analyze 5-[[5-bromo-4-[3-(cyclopropylamino)butan-2-ylamino]pyrimidin-2-yl]amino]pyridine-2-sulfonamide;5-[[5-bromo-4-(3-oxobutan-2-ylamino)pyrimidin-2-yl]amino]pyridine-2-sulfonamide with MolForge

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Related Compounds

5-[(4-anilino-5-bromopyrimidin-2-yl)amino]pyridine-2-sulfonamide
CID 58981904
2-[3-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]butan-2-ylamino]oxyacetic acid
CID 58996902
2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutanoic acid
CID 68897781
3-[[2-[4-(amino-ethylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]butan-2-ol
CID 91305721
4-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide;hydrochloride
CID 131801086
4-[[5-bromo-4-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 71732381
4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxy-6-methylbenzenesulfonamide
CID 58646379
[(2R)-2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutyl] acetate
CID 58891111
(2R,3R)-3-[[5-bromo-2-[4-(N,S-dimethylsulfonimidoyl)anilino]pyrimidin-4-yl]amino]butan-2-ol
CID 59674078
1-[4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]-3-[dimethyl(oxo)-λ6-sulfanylidene]urea
CID 24856571
5-[[5-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 58891290
(2R,3R)-3-[[2-[4-(amino-methylidene-oxo-λ6-sulfanyl)anilino]-5-bromopyrimidin-4-yl]amino]-4-methoxybutan-2-ol
CID 91114393

Frequently Asked Questions

What is the IUPAC name of 5-[[5-bromo-4-[3-(cyclopropylamino)butan-2-ylamino]pyrimidin-2-yl]amino]pyridine-2-sulfonamide;5-[[5-bromo-4-(3-oxobutan-2-ylamino)pyrimidin-2-yl]amino]pyridine-2-sulfonamide?
The IUPAC name of 5-[[5-bromo-4-[3-(cyclopropylamino)butan-2-ylamino]pyrimidin-2-yl]amino]pyridine-2-sulfonamide;5-[[5-bromo-4-(3-oxobutan-2-ylamino)pyrimidin-2-yl]amino]pyridine-2-sulfonamide (CID 159649105) is 5-[[5-bromo-4-[3-(cyclopropylamino)butan-2-ylamino]pyrimidin-2-yl]amino]pyridine-2-sulfonamide;5-[[5-bromo-4-(3-oxobutan-2-ylamino)pyrimidin-2-yl]amino]pyridine-2-sulfonamide.
What is the SMILES notation for 5-[[5-bromo-4-[3-(cyclopropylamino)butan-2-ylamino]pyrimidin-2-yl]amino]pyridine-2-sulfonamide;5-[[5-bromo-4-(3-oxobutan-2-ylamino)pyrimidin-2-yl]amino]pyridine-2-sulfonamide?
The canonical SMILES for 5-[[5-bromo-4-[3-(cyclopropylamino)butan-2-ylamino]pyrimidin-2-yl]amino]pyridine-2-sulfonamide;5-[[5-bromo-4-(3-oxobutan-2-ylamino)pyrimidin-2-yl]amino]pyridine-2-sulfonamide is CC(=O)C(C)Nc1nc(Nc2ccc(S(N)(=O)=O)nc2)ncc1Br.CC(Nc1nc(Nc2ccc(S(N)(=O)=O)nc2)ncc1Br)C(C)NC1CC1.
What is the InChIKey of 5-[[5-bromo-4-[3-(cyclopropylamino)butan-2-ylamino]pyrimidin-2-yl]amino]pyridine-2-sulfonamide;5-[[5-bromo-4-(3-oxobutan-2-ylamino)pyrimidin-2-yl]amino]pyridine-2-sulfonamide?
The InChIKey is MRIKYALOIFJGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN7O2S.C13H15BrN6O3S/c1-9(21-11-3-4-11)10(2)22-15-13(17)8-20-16(24-15)23-12-5-6-14(19-7-12)27(18,25)26;1-7(8(2)21)18-12-10(14)6-17-13(20-12)19-9-3-4-11(16-5-9)24(15,22)23/h5-11,21H,3-4H2,1-2H3,(H2,18,25,26)(H2,20,22,23,24);3-7H,1-2H3,(H2,15,22,23)(H2,17,18,19,20).
What are the key properties of 5-[[5-bromo-4-[3-(cyclopropylamino)butan-2-ylamino]pyrimidin-2-yl]amino]pyridine-2-sulfonamide;5-[[5-bromo-4-(3-oxobutan-2-ylamino)pyrimidin-2-yl]amino]pyridine-2-sulfonamide?
5-[[5-bromo-4-[3-(cyclopropylamino)butan-2-ylamino]pyrimidin-2-yl]amino]pyridine-2-sulfonamide;5-[[5-bromo-4-(3-oxobutan-2-ylamino)pyrimidin-2-yl]amino]pyridine-2-sulfonamide has a molecular weight of 871.64 g/mol, XLogP of 3.38, 14 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-bromo-4-[3-(cyclopropylamino)butan-2-ylamino]pyrimidin-2-yl]amino]pyridine-2-sulfonamide;5-[[5-bromo-4-(3-oxobutan-2-ylamino)pyrimidin-2-yl]amino]pyridine-2-sulfonamide is sourced from PubChem (CID 159649105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).