N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

C20H17N7S — CID 166635401

IUPACN-[(6-imidazol-1-yl-3-pyridinyl)methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESCc1cc(C)c2c(n1)sc1c(NCc3ccc(-n4ccnc4)nc3)ncnc12
InChIInChI=1S/C20H17N7S/c1-12-7-13(2)26-20-16(12)17-18(28-20)19(25-10-24-17)23-9-14-3-4-15(22-8-14)27-6-5-21-11-27/h3-8,10-11H,9H2,1-2H3,(H,23,24,25)
InChIKeySBWLKUMUVQEXMF-UHFFFAOYSA-N
MW387.47 g/mol
LogP4.05
Rot. Bonds4

About N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine

N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (PubChem CID 166635401) has the molecular formula C20H17N7S and a molecular weight of 387.47 g/mol. Its IUPAC name is N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.

Molecular Properties

Compound NameN-[(6-imidazol-1-yl-3-pyridinyl)methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
PubChem CID166635401
Molecular FormulaC20H17N7S
Molecular Weight387.47 g/mol
Exact Mass387.13
IUPAC NameN-[(6-imidazol-1-yl-3-pyridinyl)methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
SMILESCc1cc(C)c2c(n1)sc1c(NCc3ccc(-n4ccnc4)nc3)ncnc12
InChIInChI=1S/C20H17N7S/c1-12-7-13(2)26-20-16(12)17-18(28-20)19(25-10-24-17)23-9-14-3-4-15(22-8-14)27-6-5-21-11-27/h3-8,10-11H,9H2,1-2H3,(H,23,24,25)
InChIKeySBWLKUMUVQEXMF-UHFFFAOYSA-N
XLogP4.05
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine 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 N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The IUPAC name of N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine (CID 166635401) is N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine.
What is the SMILES notation for N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The canonical SMILES for N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is Cc1cc(C)c2c(n1)sc1c(NCc3ccc(-n4ccnc4)nc3)ncnc12.
What is the InChIKey of N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
The InChIKey is SBWLKUMUVQEXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7S/c1-12-7-13(2)26-20-16(12)17-18(28-20)19(25-10-24-17)23-9-14-3-4-15(22-8-14)27-6-5-21-11-27/h3-8,10-11H,9H2,1-2H3,(H,23,24,25).
What are the key properties of N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine?
N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine has a molecular weight of 387.47 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-imidazol-1-yl-3-pyridinyl)methyl]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine is sourced from PubChem (CID 166635401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).