5-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2,7-diethylcyclohepta-1,4,6-triene-1-sulfonamide

C19H27BrN4O4S — CID 143207006

IUPAC5-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2,7-diethylcyclohepta-1,4,6-triene-1-sulfonamide
SMILESCCC1=CC(Nc2ncc(Br)c(O[C@H](C)[C@@H](C)O)n2)=CCC(CC)=C1S(N)(=O)=O
InChIInChI=1S/C19H27BrN4O4S/c1-5-13-7-8-15(9-14(6-2)17(13)29(21,26)27)23-19-22-10-16(20)18(24-19)28-12(4)11(3)25/h8-12,25H,5-7H2,1-4H3,(H2,21,26,27)(H,22,23,24)/t11-,12-/m1/s1
InChIKeyCSQVOGIKNONVOR-VXGBXAGGSA-N
MW487.42 g/mol
LogP3.38
Rot. Bonds8

About 5-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2,7-diethylcyclohepta-1,4,6-triene-1-sulfonamide

5-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2,7-diethylcyclohepta-1,4,6-triene-1-sulfonamide (PubChem CID 143207006) has the molecular formula C19H27BrN4O4S and a molecular weight of 487.42 g/mol. Its IUPAC name is 5-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2,7-diethylcyclohepta-1,4,6-triene-1-sulfonamide.

Molecular Properties

Compound Name5-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2,7-diethylcyclohepta-1,4,6-triene-1-sulfonamide
PubChem CID143207006
Molecular FormulaC19H27BrN4O4S
Molecular Weight487.42 g/mol
Exact Mass486.09
IUPAC Name5-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2,7-diethylcyclohepta-1,4,6-triene-1-sulfonamide
SMILESCCC1=CC(Nc2ncc(Br)c(O[C@H](C)[C@@H](C)O)n2)=CCC(CC)=C1S(N)(=O)=O
InChIInChI=1S/C19H27BrN4O4S/c1-5-13-7-8-15(9-14(6-2)17(13)29(21,26)27)23-19-22-10-16(20)18(24-19)28-12(4)11(3)25/h8-12,25H,5-7H2,1-4H3,(H2,21,26,27)(H,22,23,24)/t11-,12-/m1/s1
InChIKeyCSQVOGIKNONVOR-VXGBXAGGSA-N
XLogP3.38
TPSA127.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.42
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2,7-diethylcyclohepta-1,4,6-triene-1-sulfonamide with MolForge

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Related Compounds

4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-7-chloro-2-(hydroxymethyl)-N-methylcyclohepta-1,3,6-triene-1-sulfonamide
CID 143207007
(2R,3R)-3-[5-bromo-2-[4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]oxybutan-2-ol
CID 59764108
4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2,6-bis(trifluoromethyl)benzenesulfonamide
CID 58646423
4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2-hydroxy-6-(trifluoromethyl)benzenesulfonamide
CID 58646442
(2R,3R)-3-[5-bromo-2-[4-[[5-fluoro-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]anilino]pyrimidin-4-yl]oxybutan-2-ol
CID 59764083
(2R,3R)-3-[5-bromo-2-[4-(pyridin-2-ylamino)anilino]pyrimidin-4-yl]oxybutan-2-ol
CID 59764060
4-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2-cyano-7-(trifluoromethyl)cyclohepta-1,3,5-triene-1-sulfinamide
CID 143207042
(2R)-2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]propanoic acid
CID 122049940
(2R,3R)-3-[2-(4-methylsulfonylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]oxybutan-2-ol
CID 45381193
5-bromo-N-ethyl-4-(1-methoxypropan-2-yloxy)pyrimidin-2-amine
CID 80880390
4-[[5-bromo-4-[[(2R,3R)-3-hydroxybutan-2-yl]amino]pyrimidin-2-yl]amino]-2-hydroxy-6-methylbenzenesulfonamide
CID 58646379
(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-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2,7-diethylcyclohepta-1,4,6-triene-1-sulfonamide?
The IUPAC name of 5-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2,7-diethylcyclohepta-1,4,6-triene-1-sulfonamide (CID 143207006) is 5-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2,7-diethylcyclohepta-1,4,6-triene-1-sulfonamide.
What is the SMILES notation for 5-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2,7-diethylcyclohepta-1,4,6-triene-1-sulfonamide?
The canonical SMILES for 5-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2,7-diethylcyclohepta-1,4,6-triene-1-sulfonamide is CCC1=CC(Nc2ncc(Br)c(O[C@H](C)[C@@H](C)O)n2)=CCC(CC)=C1S(N)(=O)=O.
What is the InChIKey of 5-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2,7-diethylcyclohepta-1,4,6-triene-1-sulfonamide?
The InChIKey is CSQVOGIKNONVOR-VXGBXAGGSA-N. The full InChI is InChI=1S/C19H27BrN4O4S/c1-5-13-7-8-15(9-14(6-2)17(13)29(21,26)27)23-19-22-10-16(20)18(24-19)28-12(4)11(3)25/h8-12,25H,5-7H2,1-4H3,(H2,21,26,27)(H,22,23,24)/t11-,12-/m1/s1.
What are the key properties of 5-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2,7-diethylcyclohepta-1,4,6-triene-1-sulfonamide?
5-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2,7-diethylcyclohepta-1,4,6-triene-1-sulfonamide has a molecular weight of 487.42 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-bromo-4-[(2R,3R)-3-hydroxybutan-2-yl]oxypyrimidin-2-yl]amino]-2,7-diethylcyclohepta-1,4,6-triene-1-sulfonamide is sourced from PubChem (CID 143207006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).