(2R)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pentan-1-ol

C18H24BrN6O2+ — CID 58812673

IUPAC(2R)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pentan-1-ol
SMILESCCC[C@H](CO)Nc1cc(NCc2ccc[n+](OC)c2)n2ncc(Br)c2n1
InChIInChI=1S/C18H24BrN6O2/c1-3-5-14(12-26)22-16-8-17(25-18(23-16)15(19)10-21-25)20-9-13-6-4-7-24(11-13)27-2/h4,6-8,10-11,14,20,26H,3,5,9,12H2,1-2H3,(H,22,23)/q+1/t14-/m1/s1
InChIKeyFKSUOTAVWUBJTQ-CQSZACIVSA-N
MW436.33 g/mol
LogP2.02
Rot. Bonds9

About (2R)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pentan-1-ol

(2R)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pentan-1-ol (PubChem CID 58812673) has the molecular formula C18H24BrN6O2+ and a molecular weight of 436.33 g/mol. Its IUPAC name is (2R)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pentan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pentan-1-ol
PubChem CID58812673
Molecular FormulaC18H24BrN6O2+
Molecular Weight436.33 g/mol
Exact Mass435.11
IUPAC Name(2R)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pentan-1-ol
SMILESCCC[C@H](CO)Nc1cc(NCc2ccc[n+](OC)c2)n2ncc(Br)c2n1
InChIInChI=1S/C18H24BrN6O2/c1-3-5-14(12-26)22-16-8-17(25-18(23-16)15(19)10-21-25)20-9-13-6-4-7-24(11-13)27-2/h4,6-8,10-11,14,20,26H,3,5,9,12H2,1-2H3,(H,22,23)/q+1/t14-/m1/s1
InChIKeyFKSUOTAVWUBJTQ-CQSZACIVSA-N
XLogP2.02
TPSA87.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.33
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2R)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pentan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pentan-1-ol?
The IUPAC name of (2R)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pentan-1-ol (CID 58812673) is (2R)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pentan-1-ol.
What is the SMILES notation for (2R)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pentan-1-ol?
The canonical SMILES for (2R)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pentan-1-ol is CCC[C@H](CO)Nc1cc(NCc2ccc[n+](OC)c2)n2ncc(Br)c2n1.
What is the InChIKey of (2R)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pentan-1-ol?
The InChIKey is FKSUOTAVWUBJTQ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H24BrN6O2/c1-3-5-14(12-26)22-16-8-17(25-18(23-16)15(19)10-21-25)20-9-13-6-4-7-24(11-13)27-2/h4,6-8,10-11,14,20,26H,3,5,9,12H2,1-2H3,(H,22,23)/q+1/t14-/m1/s1.
What are the key properties of (2R)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pentan-1-ol?
(2R)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pentan-1-ol has a molecular weight of 436.33 g/mol, XLogP of 2.02, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pentan-1-ol is sourced from PubChem (CID 58812673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).