S-[[2-(7-chloro-5-methyl-2-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-methylamino]thiohydroxylamine

C17H25ClN6S — CID 163274737

IUPACS-[[2-(7-chloro-5-methyl-2-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-methylamino]thiohydroxylamine
SMILESCc1cc(Cl)n2nc(C(C)C)nc(N3CC4(CC(N(C)SN)C4)C3)c12
InChIInChI=1S/C17H25ClN6S/c1-10(2)15-20-16(14-11(3)5-13(18)24(14)21-15)23-8-17(9-23)6-12(7-17)22(4)25-19/h5,10,12H,6-9,19H2,1-4H3
InChIKeyDCKGONBKCHSVMD-UHFFFAOYSA-N
MW380.95 g/mol
LogP3.24
Rot. Bonds4

About S-[[2-(7-chloro-5-methyl-2-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-methylamino]thiohydroxylamine

S-[[2-(7-chloro-5-methyl-2-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-methylamino]thiohydroxylamine (PubChem CID 163274737) has the molecular formula C17H25ClN6S and a molecular weight of 380.95 g/mol. Its IUPAC name is S-[[2-(7-chloro-5-methyl-2-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-methylamino]thiohydroxylamine.

Molecular Properties

Compound NameS-[[2-(7-chloro-5-methyl-2-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-methylamino]thiohydroxylamine
PubChem CID163274737
Molecular FormulaC17H25ClN6S
Molecular Weight380.95 g/mol
Exact Mass380.15
IUPAC NameS-[[2-(7-chloro-5-methyl-2-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-methylamino]thiohydroxylamine
SMILESCc1cc(Cl)n2nc(C(C)C)nc(N3CC4(CC(N(C)SN)C4)C3)c12
InChIInChI=1S/C17H25ClN6S/c1-10(2)15-20-16(14-11(3)5-13(18)24(14)21-15)23-8-17(9-23)6-12(7-17)22(4)25-19/h5,10,12H,6-9,19H2,1-4H3
InChIKeyDCKGONBKCHSVMD-UHFFFAOYSA-N
XLogP3.24
TPSA62.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.95
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[[2-(7-chloro-5-methyl-2-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-methylamino]thiohydroxylamine?
The IUPAC name of S-[[2-(7-chloro-5-methyl-2-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-methylamino]thiohydroxylamine (CID 163274737) is S-[[2-(7-chloro-5-methyl-2-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-methylamino]thiohydroxylamine.
What is the SMILES notation for S-[[2-(7-chloro-5-methyl-2-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-methylamino]thiohydroxylamine?
The canonical SMILES for S-[[2-(7-chloro-5-methyl-2-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-methylamino]thiohydroxylamine is Cc1cc(Cl)n2nc(C(C)C)nc(N3CC4(CC(N(C)SN)C4)C3)c12.
What is the InChIKey of S-[[2-(7-chloro-5-methyl-2-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-methylamino]thiohydroxylamine?
The InChIKey is DCKGONBKCHSVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN6S/c1-10(2)15-20-16(14-11(3)5-13(18)24(14)21-15)23-8-17(9-23)6-12(7-17)22(4)25-19/h5,10,12H,6-9,19H2,1-4H3.
What are the key properties of S-[[2-(7-chloro-5-methyl-2-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-methylamino]thiohydroxylamine?
S-[[2-(7-chloro-5-methyl-2-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-methylamino]thiohydroxylamine has a molecular weight of 380.95 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[2-(7-chloro-5-methyl-2-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)-2-azaspiro[3.3]heptan-6-yl]-methylamino]thiohydroxylamine is sourced from PubChem (CID 163274737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).