3-[[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]methyl]benzenethiol

C26H25N7S — CID 90982493

IUPAC3-[[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]methyl]benzenethiol
SMILESSc1cccc(Cn2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)cc32)c1
InChIInChI=1S/C26H25N7S/c34-20-3-1-2-18(12-20)17-33-23-13-26(30-15-22(23)21-6-7-28-16-24(21)33)31-25-5-4-19(14-29-25)32-10-8-27-9-11-32/h1-7,12-16,27,34H,8-11,17H2,(H,29,30,31)
InChIKeyBMAWQMWYKGXYNP-UHFFFAOYSA-N
MW467.60 g/mol
LogP4.47
Rot. Bonds5

About 3-[[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]methyl]benzenethiol

3-[[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]methyl]benzenethiol (PubChem CID 90982493) has the molecular formula C26H25N7S and a molecular weight of 467.60 g/mol. Its IUPAC name is 3-[[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]methyl]benzenethiol.

Molecular Properties

Compound Name3-[[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]methyl]benzenethiol
PubChem CID90982493
Molecular FormulaC26H25N7S
Molecular Weight467.60 g/mol
Exact Mass467.19
IUPAC Name3-[[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]methyl]benzenethiol
SMILESSc1cccc(Cn2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)cc32)c1
InChIInChI=1S/C26H25N7S/c34-20-3-1-2-18(12-20)17-33-23-13-26(30-15-22(23)21-6-7-28-16-24(21)33)31-25-5-4-19(14-29-25)32-10-8-27-9-11-32/h1-7,12-16,27,34H,8-11,17H2,(H,29,30,31)
InChIKeyBMAWQMWYKGXYNP-UHFFFAOYSA-N
XLogP4.47
TPSA70.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]methyl]benzenethiol with MolForge

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Related Compounds

8-cyclohexyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58299638
(2S)-1-[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]propan-2-ol
CID 58299780
8-cyclohexyl-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58299868
8-(1-cyclohexylethyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 76745476
N-(5-piperazin-1-yl-2-pyridinyl)-2-pyrazol-1-ylacetamide
CID 119494481
(2R)-2-[5-[[5-(3,3-dimethylpiperazin-1-yl)-2-pyridinyl]amino]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]propan-1-ol
CID 58299565
N-(4-piperazin-1-yl-2-pyridinyl)-1,6-naphthyridin-2-amine
CID 171795758
1-cyclopentyl-3-(124I)iodo-4-methyl-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-1,6-naphthyridin-2-one
CID 46848028
7-fluoro-N-(5-piperazin-1-yl-2-pyridinyl)-[1]benzofuro[2,3-c]pyridin-3-amine
CID 176913883
9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indole
CID 141321511
1,2-dimethyl-N-[5-(4-piperazin-1-ylpiperidin-1-yl)-2-pyridinyl]pyrrolo[3,2-c]pyridin-6-amine
CID 175159451
N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-8-[(3R)-pyrrolidin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58300087

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]methyl]benzenethiol?
The IUPAC name of 3-[[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]methyl]benzenethiol (CID 90982493) is 3-[[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]methyl]benzenethiol.
What is the SMILES notation for 3-[[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]methyl]benzenethiol?
The canonical SMILES for 3-[[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]methyl]benzenethiol is Sc1cccc(Cn2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)cc32)c1.
What is the InChIKey of 3-[[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]methyl]benzenethiol?
The InChIKey is BMAWQMWYKGXYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7S/c34-20-3-1-2-18(12-20)17-33-23-13-26(30-15-22(23)21-6-7-28-16-24(21)33)31-25-5-4-19(14-29-25)32-10-8-27-9-11-32/h1-7,12-16,27,34H,8-11,17H2,(H,29,30,31).
What are the key properties of 3-[[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]methyl]benzenethiol?
3-[[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]methyl]benzenethiol has a molecular weight of 467.60 g/mol, XLogP of 4.47, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(5-piperazin-1-yl-2-pyridinyl)amino]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]methyl]benzenethiol is sourced from PubChem (CID 90982493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).