(4S)-1-[2-(3-aminoazetidin-1-yl)-6-bromo-4-pyridinyl]-4-(diethylamino)pentan-1-one

C17H27BrN4O — CID 158348495

IUPAC(4S)-1-[2-(3-aminoazetidin-1-yl)-6-bromo-4-pyridinyl]-4-(diethylamino)pentan-1-one
SMILESCCN(CC)[C@@H](C)CCC(=O)c1cc(Br)nc(N2CC(N)C2)c1
InChIInChI=1S/C17H27BrN4O/c1-4-21(5-2)12(3)6-7-15(23)13-8-16(18)20-17(9-13)22-10-14(19)11-22/h8-9,12,14H,4-7,10-11,19H2,1-3H3/t12-/m0/s1
InChIKeyQLEXDSLFKDVZDB-LBPRGKRZSA-N
MW383.33 g/mol
LogP2.68
Rot. Bonds8

About (4S)-1-[2-(3-aminoazetidin-1-yl)-6-bromo-4-pyridinyl]-4-(diethylamino)pentan-1-one

(4S)-1-[2-(3-aminoazetidin-1-yl)-6-bromo-4-pyridinyl]-4-(diethylamino)pentan-1-one (PubChem CID 158348495) has the molecular formula C17H27BrN4O and a molecular weight of 383.33 g/mol. Its IUPAC name is (4S)-1-[2-(3-aminoazetidin-1-yl)-6-bromo-4-pyridinyl]-4-(diethylamino)pentan-1-one.

Molecular Properties

Compound Name(4S)-1-[2-(3-aminoazetidin-1-yl)-6-bromo-4-pyridinyl]-4-(diethylamino)pentan-1-one
PubChem CID158348495
Molecular FormulaC17H27BrN4O
Molecular Weight383.33 g/mol
Exact Mass382.14
IUPAC Name(4S)-1-[2-(3-aminoazetidin-1-yl)-6-bromo-4-pyridinyl]-4-(diethylamino)pentan-1-one
SMILESCCN(CC)[C@@H](C)CCC(=O)c1cc(Br)nc(N2CC(N)C2)c1
InChIInChI=1S/C17H27BrN4O/c1-4-21(5-2)12(3)6-7-15(23)13-8-16(18)20-17(9-13)22-10-14(19)11-22/h8-9,12,14H,4-7,10-11,19H2,1-3H3/t12-/m0/s1
InChIKeyQLEXDSLFKDVZDB-LBPRGKRZSA-N
XLogP2.68
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[2-(3-aminoazetidin-1-yl)-6-bromo-4-pyridinyl]-4-(diethylamino)pentan-1-one?
The IUPAC name of (4S)-1-[2-(3-aminoazetidin-1-yl)-6-bromo-4-pyridinyl]-4-(diethylamino)pentan-1-one (CID 158348495) is (4S)-1-[2-(3-aminoazetidin-1-yl)-6-bromo-4-pyridinyl]-4-(diethylamino)pentan-1-one.
What is the SMILES notation for (4S)-1-[2-(3-aminoazetidin-1-yl)-6-bromo-4-pyridinyl]-4-(diethylamino)pentan-1-one?
The canonical SMILES for (4S)-1-[2-(3-aminoazetidin-1-yl)-6-bromo-4-pyridinyl]-4-(diethylamino)pentan-1-one is CCN(CC)[C@@H](C)CCC(=O)c1cc(Br)nc(N2CC(N)C2)c1.
What is the InChIKey of (4S)-1-[2-(3-aminoazetidin-1-yl)-6-bromo-4-pyridinyl]-4-(diethylamino)pentan-1-one?
The InChIKey is QLEXDSLFKDVZDB-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H27BrN4O/c1-4-21(5-2)12(3)6-7-15(23)13-8-16(18)20-17(9-13)22-10-14(19)11-22/h8-9,12,14H,4-7,10-11,19H2,1-3H3/t12-/m0/s1.
What are the key properties of (4S)-1-[2-(3-aminoazetidin-1-yl)-6-bromo-4-pyridinyl]-4-(diethylamino)pentan-1-one?
(4S)-1-[2-(3-aminoazetidin-1-yl)-6-bromo-4-pyridinyl]-4-(diethylamino)pentan-1-one has a molecular weight of 383.33 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[2-(3-aminoazetidin-1-yl)-6-bromo-4-pyridinyl]-4-(diethylamino)pentan-1-one is sourced from PubChem (CID 158348495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).