4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidine-5-carbonitrile

C23H26N8OS — CID 167247972

IUPAC4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidine-5-carbonitrile
SMILESCN1CCc2ccc(Nc3ncc(C#N)c(Nc4cccc(N=S(C)(C)=O)n4)n3)cc2CC1
InChIInChI=1S/C23H26N8OS/c1-31-11-9-16-7-8-19(13-17(16)10-12-31)26-23-25-15-18(14-24)22(29-23)28-20-5-4-6-21(27-20)30-33(2,3)32/h4-8,13,15H,9-12H2,1-3H3,(H2,25,26,27,28,29)
InChIKeyJLFAADVOKHARMK-UHFFFAOYSA-N
MW462.58 g/mol
LogP3.62
Rot. Bonds5

About 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidine-5-carbonitrile

4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidine-5-carbonitrile (PubChem CID 167247972) has the molecular formula C23H26N8OS and a molecular weight of 462.58 g/mol. Its IUPAC name is 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidine-5-carbonitrile
PubChem CID167247972
Molecular FormulaC23H26N8OS
Molecular Weight462.58 g/mol
Exact Mass462.20
IUPAC Name4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidine-5-carbonitrile
SMILESCN1CCc2ccc(Nc3ncc(C#N)c(Nc4cccc(N=S(C)(C)=O)n4)n3)cc2CC1
InChIInChI=1S/C23H26N8OS/c1-31-11-9-16-7-8-19(13-17(16)10-12-31)26-23-25-15-18(14-24)22(29-23)28-20-5-4-6-21(27-20)30-33(2,3)32/h4-8,13,15H,9-12H2,1-3H3,(H2,25,26,27,28,29)
InChIKeyJLFAADVOKHARMK-UHFFFAOYSA-N
XLogP3.62
TPSA119.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidine-5-carbonitrile (CID 167247972) is 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidine-5-carbonitrile is CN1CCc2ccc(Nc3ncc(C#N)c(Nc4cccc(N=S(C)(C)=O)n4)n3)cc2CC1.
What is the InChIKey of 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidine-5-carbonitrile?
The InChIKey is JLFAADVOKHARMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8OS/c1-31-11-9-16-7-8-19(13-17(16)10-12-31)26-23-25-15-18(14-24)22(29-23)28-20-5-4-6-21(27-20)30-33(2,3)32/h4-8,13,15H,9-12H2,1-3H3,(H2,25,26,27,28,29).
What are the key properties of 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidine-5-carbonitrile?
4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidine-5-carbonitrile has a molecular weight of 462.58 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 167247972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).