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

C21H25ClN6O2S — CID 164981678

IUPAC7-chloro-5-methyl-4-[6-[(4-methylphenyl)methyl-sulfamoylamino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine
SMILESCc1ccc(CN(C2CC3(C2)CN(c2ncnn4c(Cl)cc(C)c24)C3)S(N)(=O)=O)cc1
InChIInChI=1S/C21H25ClN6O2S/c1-14-3-5-16(6-4-14)10-27(31(23,29)30)17-8-21(9-17)11-26(12-21)20-19-15(2)7-18(22)28(19)25-13-24-20/h3-7,13,17H,8-12H2,1-2H3,(H2,23,29,30)
InChIKeyFOUJZTYFWDIZSE-UHFFFAOYSA-N
MW460.99 g/mol
LogP2.67
Rot. Bonds5

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

7-chloro-5-methyl-4-[6-[(4-methylphenyl)methyl-sulfamoylamino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine (PubChem CID 164981678) has the molecular formula C21H25ClN6O2S and a molecular weight of 460.99 g/mol. Its IUPAC name is 7-chloro-5-methyl-4-[6-[(4-methylphenyl)methyl-sulfamoylamino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name7-chloro-5-methyl-4-[6-[(4-methylphenyl)methyl-sulfamoylamino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine
PubChem CID164981678
Molecular FormulaC21H25ClN6O2S
Molecular Weight460.99 g/mol
Exact Mass460.14
IUPAC Name7-chloro-5-methyl-4-[6-[(4-methylphenyl)methyl-sulfamoylamino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine
SMILESCc1ccc(CN(C2CC3(C2)CN(c2ncnn4c(Cl)cc(C)c24)C3)S(N)(=O)=O)cc1
InChIInChI=1S/C21H25ClN6O2S/c1-14-3-5-16(6-4-14)10-27(31(23,29)30)17-8-21(9-17)11-26(12-21)20-19-15(2)7-18(22)28(19)25-13-24-20/h3-7,13,17H,8-12H2,1-2H3,(H2,23,29,30)
InChIKeyFOUJZTYFWDIZSE-UHFFFAOYSA-N
XLogP2.67
TPSA96.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.99
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-chloro-5-methyl-4-[6-[(4-methylphenyl)methyl-sulfamoylamino]-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-[(4-methylphenyl)methyl-sulfamoylamino]-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-[(4-methylphenyl)methyl-sulfamoylamino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine (CID 164981678) is 7-chloro-5-methyl-4-[6-[(4-methylphenyl)methyl-sulfamoylamino]-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-[(4-methylphenyl)methyl-sulfamoylamino]-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-[(4-methylphenyl)methyl-sulfamoylamino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine is Cc1ccc(CN(C2CC3(C2)CN(c2ncnn4c(Cl)cc(C)c24)C3)S(N)(=O)=O)cc1.
What is the InChIKey of 7-chloro-5-methyl-4-[6-[(4-methylphenyl)methyl-sulfamoylamino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine?
The InChIKey is FOUJZTYFWDIZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O2S/c1-14-3-5-16(6-4-14)10-27(31(23,29)30)17-8-21(9-17)11-26(12-21)20-19-15(2)7-18(22)28(19)25-13-24-20/h3-7,13,17H,8-12H2,1-2H3,(H2,23,29,30).
What are the key properties of 7-chloro-5-methyl-4-[6-[(4-methylphenyl)methyl-sulfamoylamino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine?
7-chloro-5-methyl-4-[6-[(4-methylphenyl)methyl-sulfamoylamino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine has a molecular weight of 460.99 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-methyl-4-[6-[(4-methylphenyl)methyl-sulfamoylamino]-2-azaspiro[3.3]heptan-2-yl]pyrrolo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 164981678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).