13-ethyl-4-[[5-[ethyl(2-methylsulfanylethyl)amino]-2-pyridinyl]amino]-13-methyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one

C22H29N7OS — CID 123568772

IUPAC13-ethyl-4-[[5-[ethyl(2-methylsulfanylethyl)amino]-2-pyridinyl]amino]-13-methyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
SMILESCCN(CCSC)c1ccc(Nc2ncc3cc4n(c3n2)C(C)(CC)CNC4=O)nc1
InChIInChI=1S/C22H29N7OS/c1-5-22(3)14-25-20(30)17-11-15-12-24-21(27-19(15)29(17)22)26-18-8-7-16(13-23-18)28(6-2)9-10-31-4/h7-8,11-13H,5-6,9-10,14H2,1-4H3,(H,25,30)(H,23,24,26,27)
InChIKeyABHSTORVKDQPFG-UHFFFAOYSA-N
MW439.59 g/mol
LogP3.63
Rot. Bonds8

About 13-ethyl-4-[[5-[ethyl(2-methylsulfanylethyl)amino]-2-pyridinyl]amino]-13-methyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one

13-ethyl-4-[[5-[ethyl(2-methylsulfanylethyl)amino]-2-pyridinyl]amino]-13-methyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one (PubChem CID 123568772) has the molecular formula C22H29N7OS and a molecular weight of 439.59 g/mol. Its IUPAC name is 13-ethyl-4-[[5-[ethyl(2-methylsulfanylethyl)amino]-2-pyridinyl]amino]-13-methyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one.

Molecular Properties

Compound Name13-ethyl-4-[[5-[ethyl(2-methylsulfanylethyl)amino]-2-pyridinyl]amino]-13-methyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
PubChem CID123568772
Molecular FormulaC22H29N7OS
Molecular Weight439.59 g/mol
Exact Mass439.22
IUPAC Name13-ethyl-4-[[5-[ethyl(2-methylsulfanylethyl)amino]-2-pyridinyl]amino]-13-methyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one
SMILESCCN(CCSC)c1ccc(Nc2ncc3cc4n(c3n2)C(C)(CC)CNC4=O)nc1
InChIInChI=1S/C22H29N7OS/c1-5-22(3)14-25-20(30)17-11-15-12-24-21(27-19(15)29(17)22)26-18-8-7-16(13-23-18)28(6-2)9-10-31-4/h7-8,11-13H,5-6,9-10,14H2,1-4H3,(H,25,30)(H,23,24,26,27)
InChIKeyABHSTORVKDQPFG-UHFFFAOYSA-N
XLogP3.63
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 13-ethyl-4-[[5-[ethyl(2-methylsulfanylethyl)amino]-2-pyridinyl]amino]-13-methyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-ethyl-4-[[5-[ethyl(2-methylsulfanylethyl)amino]-2-pyridinyl]amino]-13-methyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one?
The IUPAC name of 13-ethyl-4-[[5-[ethyl(2-methylsulfanylethyl)amino]-2-pyridinyl]amino]-13-methyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one (CID 123568772) is 13-ethyl-4-[[5-[ethyl(2-methylsulfanylethyl)amino]-2-pyridinyl]amino]-13-methyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one.
What is the SMILES notation for 13-ethyl-4-[[5-[ethyl(2-methylsulfanylethyl)amino]-2-pyridinyl]amino]-13-methyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one?
The canonical SMILES for 13-ethyl-4-[[5-[ethyl(2-methylsulfanylethyl)amino]-2-pyridinyl]amino]-13-methyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one is CCN(CCSC)c1ccc(Nc2ncc3cc4n(c3n2)C(C)(CC)CNC4=O)nc1.
What is the InChIKey of 13-ethyl-4-[[5-[ethyl(2-methylsulfanylethyl)amino]-2-pyridinyl]amino]-13-methyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one?
The InChIKey is ABHSTORVKDQPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7OS/c1-5-22(3)14-25-20(30)17-11-15-12-24-21(27-19(15)29(17)22)26-18-8-7-16(13-23-18)28(6-2)9-10-31-4/h7-8,11-13H,5-6,9-10,14H2,1-4H3,(H,25,30)(H,23,24,26,27).
What are the key properties of 13-ethyl-4-[[5-[ethyl(2-methylsulfanylethyl)amino]-2-pyridinyl]amino]-13-methyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one?
13-ethyl-4-[[5-[ethyl(2-methylsulfanylethyl)amino]-2-pyridinyl]amino]-13-methyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one has a molecular weight of 439.59 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethyl-4-[[5-[ethyl(2-methylsulfanylethyl)amino]-2-pyridinyl]amino]-13-methyl-1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraen-10-one is sourced from PubChem (CID 123568772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).