tert-butyl-[1-[6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]propylamino]-oxidosulfanium

C20H28ClN3O4S2 — CID 175588956

IUPACtert-butyl-[1-[6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]propylamino]-oxidosulfanium
SMILESCCC(N[S+]([O-])C(C)(C)C)c1cnc(OC2CC(S(C)(=O)=O)C2)c2cnc(Cl)cc12
InChIInChI=1S/C20H28ClN3O4S2/c1-6-17(24-29(25)20(2,3)4)15-10-23-19(16-11-22-18(21)9-14(15)16)28-12-7-13(8-12)30(5,26)27/h9-13,17,24H,6-8H2,1-5H3
InChIKeyYBNKIDDYGABSPQ-UHFFFAOYSA-N
MW474.05 g/mol
LogP3.74
Rot. Bonds7

About tert-butyl-[1-[6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]propylamino]-oxidosulfanium

tert-butyl-[1-[6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]propylamino]-oxidosulfanium (PubChem CID 175588956) has the molecular formula C20H28ClN3O4S2 and a molecular weight of 474.05 g/mol. Its IUPAC name is tert-butyl-[1-[6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]propylamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[1-[6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]propylamino]-oxidosulfanium
PubChem CID175588956
Molecular FormulaC20H28ClN3O4S2
Molecular Weight474.05 g/mol
Exact Mass473.12
IUPAC Nametert-butyl-[1-[6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]propylamino]-oxidosulfanium
SMILESCCC(N[S+]([O-])C(C)(C)C)c1cnc(OC2CC(S(C)(=O)=O)C2)c2cnc(Cl)cc12
InChIInChI=1S/C20H28ClN3O4S2/c1-6-17(24-29(25)20(2,3)4)15-10-23-19(16-11-22-18(21)9-14(15)16)28-12-7-13(8-12)30(5,26)27/h9-13,17,24H,6-8H2,1-5H3
InChIKeyYBNKIDDYGABSPQ-UHFFFAOYSA-N
XLogP3.74
TPSA104.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.05
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl-[1-[6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]propylamino]-oxidosulfanium with MolForge

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

Launch Full Analysis

Related Compounds

(S)-N-[(1S)-1-[6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]butyl]-2-methylpropane-2-sulfinamide
CID 166483423
4-[(1S)-1-azido-1-cyclopropylethyl]-6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridine
CID 166483456
4-(1-azido-1-cyclopropylethyl)-6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridine
CID 166483602
5-[(1R)-1-aminobutyl]-8-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-3-amine
CID 166483908
1-[6-chloro-1-(1-methylsulfonylazetidin-3-yl)oxy-2,7-naphthyridin-4-yl]propan-1-ol
CID 175552379
(E)-4-[6-chloro-1-(3-ethylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]-2-methylbut-3-ene-2-sulfinamide
CID 176597313
fluoro 3-[[4-[(1R)-1-(tert-butylsulfinylamino)propyl]-6-chloro-2,7-naphthyridin-1-yl]oxy]azetidine-1-carboxylate
CID 165117453
4-(2-azido-1-methoxypropan-2-yl)-6-chloro-1-(3-ethylsulfonylcyclobutyl)oxy-2,7-naphthyridine
CID 175588992
1-(6-chloro-1-cyclobutyloxy-2,7-naphthyridin-4-yl)propan-1-amine;ethane;methylsulfanylmethane
CID 166483791
1-(6-chloro-1-cyclopropyloxy-2,7-naphthyridin-4-yl)ethane-1,1-diol
CID 166484349
2-[1-(azetidin-3-yloxy)-6-chloro-2,7-naphthyridin-4-yl]propan-2-ol
CID 165117608
2-[6-chloro-1-(3-methylsulfinylcyclobutyl)oxy-2,7-naphthyridin-4-yl]propan-2-amine
CID 166483706

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]propylamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[1-[6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]propylamino]-oxidosulfanium (CID 175588956) is tert-butyl-[1-[6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]propylamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[1-[6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]propylamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[1-[6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]propylamino]-oxidosulfanium is CCC(N[S+]([O-])C(C)(C)C)c1cnc(OC2CC(S(C)(=O)=O)C2)c2cnc(Cl)cc12.
What is the InChIKey of tert-butyl-[1-[6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]propylamino]-oxidosulfanium?
The InChIKey is YBNKIDDYGABSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O4S2/c1-6-17(24-29(25)20(2,3)4)15-10-23-19(16-11-22-18(21)9-14(15)16)28-12-7-13(8-12)30(5,26)27/h9-13,17,24H,6-8H2,1-5H3.
What are the key properties of tert-butyl-[1-[6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]propylamino]-oxidosulfanium?
tert-butyl-[1-[6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]propylamino]-oxidosulfanium has a molecular weight of 474.05 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridin-4-yl]propylamino]-oxidosulfanium is sourced from PubChem (CID 175588956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).