4-[[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-pyridinyl]amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile

C25H28N8OS — CID 171605720

IUPAC4-[[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-pyridinyl]amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile
SMILESCN1Cc2cc(Nc3ncc(C#N)c(Nc4ccnc(N=S(C)(C)=O)c4)n3)cc3c2C(CCC3)C1
InChIInChI=1S/C25H28N8OS/c1-33-14-17-6-4-5-16-9-21(10-18(15-33)23(16)17)30-25-28-13-19(12-26)24(31-25)29-20-7-8-27-22(11-20)32-35(2,3)34/h7-11,13,17H,4-6,14-15H2,1-3H3,(H2,27,28,29,30,31)
InChIKeyZTUMSYXAPURMRY-UHFFFAOYSA-N
MW488.62 g/mol
LogP4.45
Rot. Bonds5

About 4-[[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-pyridinyl]amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile

4-[[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-pyridinyl]amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile (PubChem CID 171605720) has the molecular formula C25H28N8OS and a molecular weight of 488.62 g/mol. Its IUPAC name is 4-[[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-pyridinyl]amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-pyridinyl]amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile
PubChem CID171605720
Molecular FormulaC25H28N8OS
Molecular Weight488.62 g/mol
Exact Mass488.21
IUPAC Name4-[[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-pyridinyl]amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile
SMILESCN1Cc2cc(Nc3ncc(C#N)c(Nc4ccnc(N=S(C)(C)=O)c4)n3)cc3c2C(CCC3)C1
InChIInChI=1S/C25H28N8OS/c1-33-14-17-6-4-5-16-9-21(10-18(15-33)23(16)17)30-25-28-13-19(12-26)24(31-25)29-20-7-8-27-22(11-20)32-35(2,3)34/h7-11,13,17H,4-6,14-15H2,1-3H3,(H2,27,28,29,30,31)
InChIKeyZTUMSYXAPURMRY-UHFFFAOYSA-N
XLogP4.45
TPSA119.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-pyridinyl]amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

4-[[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-2-yl]amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile
CID 171606118
4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-ethenyl-2-pyridinyl]amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile
CID 171605937
4-[(4-dimethylphosphorylpyrimidin-2-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile
CID 171605754
4-(3-dimethylphosphorylanilino)-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile
CID 171605777
4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(7-methyl-2,7-diazatricyclo[7.3.1.05,13]trideca-1(13),2,4-trien-3-yl)amino]pyrimidine-5-carbonitrile
CID 171605779
2-[[(9aS)-2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl]amino]-4-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile
CID 171605733
4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(7-methyl-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-yl)amino]pyrimidine-5-carbonitrile
CID 171606041
2-[(6-cyclopropyl-2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]pyrimidine-5-carbonitrile
CID 171605791
4-[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-1H-indol-3-yl]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile
CID 171605875
4-[(6-dimethylphosphoryl-2,3-dihydro-1H-pyrrolo[3,2-c]pyridin-4-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile
CID 171605698
4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(2-methylspiro[3,7,8,9a-tetrahydro-1H-benzo[de]isoquinoline-9,1'-cyclopropane]-5-yl)amino]pyrimidine-5-carbonitrile
CID 171605694
4-[(1-dimethylphosphorylisoquinolin-3-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile
CID 171606030

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-pyridinyl]amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-pyridinyl]amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile (CID 171605720) is 4-[[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-pyridinyl]amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-pyridinyl]amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-pyridinyl]amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile is CN1Cc2cc(Nc3ncc(C#N)c(Nc4ccnc(N=S(C)(C)=O)c4)n3)cc3c2C(CCC3)C1.
What is the InChIKey of 4-[[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-pyridinyl]amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile?
The InChIKey is ZTUMSYXAPURMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8OS/c1-33-14-17-6-4-5-16-9-21(10-18(15-33)23(16)17)30-25-28-13-19(12-26)24(31-25)29-20-7-8-27-22(11-20)32-35(2,3)34/h7-11,13,17H,4-6,14-15H2,1-3H3,(H2,27,28,29,30,31).
What are the key properties of 4-[[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-pyridinyl]amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile?
4-[[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-pyridinyl]amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile has a molecular weight of 488.62 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-4-pyridinyl]amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 171605720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).