7-chloro-5-methyl-4-[6-[propylamino(sulfinato)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine

C16H22ClN6O2S- — CID 169226276

IUPAC7-chloro-5-methyl-4-[6-[propylamino(sulfinato)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine
SMILESCCCNN(C1CC2(C1)CN(c1ncnn3c(Cl)cc(C)c13)C2)S(=O)[O-]
InChIInChI=1S/C16H23ClN6O2S/c1-3-4-19-23(26(24)25)12-6-16(7-12)8-21(9-16)15-14-11(2)5-13(17)22(14)20-10-18-15/h5,10,12,19H,3-4,6-9H2,1-2H3,(H,24,25)/p-1
InChIKeyIPVCAJCTWHIOOE-UHFFFAOYSA-M
MW397.91 g/mol
LogP1.67
Rot. Bonds6

About 7-chloro-5-methyl-4-[6-[propylamino(sulfinato)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine

7-chloro-5-methyl-4-[6-[propylamino(sulfinato)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 169226276) has the molecular formula C16H22ClN6O2S- and a molecular weight of 397.91 g/mol. Its IUPAC name is 7-chloro-5-methyl-4-[6-[propylamino(sulfinato)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name7-chloro-5-methyl-4-[6-[propylamino(sulfinato)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine
PubChem CID169226276
Molecular FormulaC16H22ClN6O2S-
Molecular Weight397.91 g/mol
Exact Mass397.12
IUPAC Name7-chloro-5-methyl-4-[6-[propylamino(sulfinato)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine
SMILESCCCNN(C1CC2(C1)CN(c1ncnn3c(Cl)cc(C)c13)C2)S(=O)[O-]
InChIInChI=1S/C16H23ClN6O2S/c1-3-4-19-23(26(24)25)12-6-16(7-12)8-21(9-16)15-14-11(2)5-13(17)22(14)20-10-18-15/h5,10,12,19H,3-4,6-9H2,1-2H3,(H,24,25)/p-1
InChIKeyIPVCAJCTWHIOOE-UHFFFAOYSA-M
XLogP1.67
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 7-chloro-5-methyl-4-[6-[propylamino(sulfinato)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine 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 7-chloro-5-methyl-4-[6-[propylamino(sulfinato)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine?
The IUPAC name of 7-chloro-5-methyl-4-[6-[propylamino(sulfinato)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine (CID 169226276) is 7-chloro-5-methyl-4-[6-[propylamino(sulfinato)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 7-chloro-5-methyl-4-[6-[propylamino(sulfinato)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine?
The canonical SMILES for 7-chloro-5-methyl-4-[6-[propylamino(sulfinato)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine is CCCNN(C1CC2(C1)CN(c1ncnn3c(Cl)cc(C)c13)C2)S(=O)[O-].
What is the InChIKey of 7-chloro-5-methyl-4-[6-[propylamino(sulfinato)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is IPVCAJCTWHIOOE-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H23ClN6O2S/c1-3-4-19-23(26(24)25)12-6-16(7-12)8-21(9-16)15-14-11(2)5-13(17)22(14)20-10-18-15/h5,10,12,19H,3-4,6-9H2,1-2H3,(H,24,25)/p-1.
What are the key properties of 7-chloro-5-methyl-4-[6-[propylamino(sulfinato)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine?
7-chloro-5-methyl-4-[6-[propylamino(sulfinato)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 397.91 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-methyl-4-[6-[propylamino(sulfinato)amino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 169226276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).