5-[[5-bromo-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]-N-methylcyclohepta-1,3,5-triene-1-sulfinamide

C14H18BrN5O2S — CID 142874907

IUPAC5-[[5-bromo-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]-N-methylcyclohepta-1,3,5-triene-1-sulfinamide
SMILESCNS(=O)C1=CC=CC(Nc2ncc(Br)c(NCCO)n2)=CC1
InChIInChI=1S/C14H18BrN5O2S/c1-16-23(22)11-4-2-3-10(5-6-11)19-14-18-9-12(15)13(20-14)17-7-8-21/h2-5,9,16,21H,6-8H2,1H3,(H2,17,18,19,20)
InChIKeyPIXQLUMCJKZLGQ-UHFFFAOYSA-N
MW400.30 g/mol
LogP1.67
Rot. Bonds7

About 5-[[5-bromo-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]-N-methylcyclohepta-1,3,5-triene-1-sulfinamide

5-[[5-bromo-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]-N-methylcyclohepta-1,3,5-triene-1-sulfinamide (PubChem CID 142874907) has the molecular formula C14H18BrN5O2S and a molecular weight of 400.30 g/mol. Its IUPAC name is 5-[[5-bromo-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]-N-methylcyclohepta-1,3,5-triene-1-sulfinamide.

Molecular Properties

Compound Name5-[[5-bromo-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]-N-methylcyclohepta-1,3,5-triene-1-sulfinamide
PubChem CID142874907
Molecular FormulaC14H18BrN5O2S
Molecular Weight400.30 g/mol
Exact Mass399.04
IUPAC Name5-[[5-bromo-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]-N-methylcyclohepta-1,3,5-triene-1-sulfinamide
SMILESCNS(=O)C1=CC=CC(Nc2ncc(Br)c(NCCO)n2)=CC1
InChIInChI=1S/C14H18BrN5O2S/c1-16-23(22)11-4-2-3-10(5-6-11)19-14-18-9-12(15)13(20-14)17-7-8-21/h2-5,9,16,21H,6-8H2,1H3,(H2,17,18,19,20)
InChIKeyPIXQLUMCJKZLGQ-UHFFFAOYSA-N
XLogP1.67
TPSA99.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.30
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-bromo-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]-N-methylcyclohepta-1,3,5-triene-1-sulfinamide?
The IUPAC name of 5-[[5-bromo-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]-N-methylcyclohepta-1,3,5-triene-1-sulfinamide (CID 142874907) is 5-[[5-bromo-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]-N-methylcyclohepta-1,3,5-triene-1-sulfinamide.
What is the SMILES notation for 5-[[5-bromo-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]-N-methylcyclohepta-1,3,5-triene-1-sulfinamide?
The canonical SMILES for 5-[[5-bromo-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]-N-methylcyclohepta-1,3,5-triene-1-sulfinamide is CNS(=O)C1=CC=CC(Nc2ncc(Br)c(NCCO)n2)=CC1.
What is the InChIKey of 5-[[5-bromo-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]-N-methylcyclohepta-1,3,5-triene-1-sulfinamide?
The InChIKey is PIXQLUMCJKZLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN5O2S/c1-16-23(22)11-4-2-3-10(5-6-11)19-14-18-9-12(15)13(20-14)17-7-8-21/h2-5,9,16,21H,6-8H2,1H3,(H2,17,18,19,20).
What are the key properties of 5-[[5-bromo-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]-N-methylcyclohepta-1,3,5-triene-1-sulfinamide?
5-[[5-bromo-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]-N-methylcyclohepta-1,3,5-triene-1-sulfinamide has a molecular weight of 400.30 g/mol, XLogP of 1.67, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-bromo-4-(2-hydroxyethylamino)pyrimidin-2-yl]amino]-N-methylcyclohepta-1,3,5-triene-1-sulfinamide is sourced from PubChem (CID 142874907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).