4-[(4-dimethylphosphorylpyrimidin-2-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile

C24H27N8OP — CID 171605754

IUPAC4-[(4-dimethylphosphorylpyrimidin-2-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile
SMILESCN1Cc2cc(Nc3ncc(C#N)c(Nc4nccc(P(C)(C)=O)n4)n3)cc3c2C(CCC3)C1
InChIInChI=1S/C24H27N8OP/c1-32-13-16-6-4-5-15-9-19(10-17(14-32)21(15)16)28-24-27-12-18(11-25)22(31-24)30-23-26-8-7-20(29-23)34(2,3)33/h7-10,12,16H,4-6,13-14H2,1-3H3,(H2,26,27,28,29,30,31)
InChIKeySTYOCEUPHIVSHW-UHFFFAOYSA-N
MW474.51 g/mol
LogP3.74
Rot. Bonds5

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

4-[(4-dimethylphosphorylpyrimidin-2-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile (PubChem CID 171605754) has the molecular formula C24H27N8OP and a molecular weight of 474.51 g/mol. Its IUPAC name is 4-[(4-dimethylphosphorylpyrimidin-2-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(4-dimethylphosphorylpyrimidin-2-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile
PubChem CID171605754
Molecular FormulaC24H27N8OP
Molecular Weight474.51 g/mol
Exact Mass474.20
IUPAC Name4-[(4-dimethylphosphorylpyrimidin-2-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile
SMILESCN1Cc2cc(Nc3ncc(C#N)c(Nc4nccc(P(C)(C)=O)n4)n3)cc3c2C(CCC3)C1
InChIInChI=1S/C24H27N8OP/c1-32-13-16-6-4-5-15-9-19(10-17(14-32)21(15)16)28-24-27-12-18(11-25)22(31-24)30-23-26-8-7-20(29-23)34(2,3)33/h7-10,12,16H,4-6,13-14H2,1-3H3,(H2,26,27,28,29,30,31)
InChIKeySTYOCEUPHIVSHW-UHFFFAOYSA-N
XLogP3.74
TPSA119.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-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-(3-dimethylphosphorylanilino)-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile
CID 171605777
4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[[(4S)-6-methyl-6-azatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-10-yl]amino]pyrimidine-5-carbonitrile
CID 171606089
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
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
4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(3-methyl-10-thia-3-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-7-yl)amino]pyrimidine-5-carbonitrile
CID 171605926
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
2-[(2,4-dimethyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile
CID 171605743
4-[(6-dimethylphosphoryl-2-pyridinyl)amino]-2-[(7-methyl-3-thia-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-yl)amino]pyrimidine-5-carbonitrile
CID 171605710
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
2-[(2,11-dimethyl-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)amino]-4-[(6-dimethylphosphoryl-2-pyridinyl)amino]pyrimidine-5-carbonitrile
CID 171605868

Frequently Asked Questions

What is the IUPAC name of 4-[(4-dimethylphosphorylpyrimidin-2-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile?
The IUPAC name of 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) is 4-[(4-dimethylphosphorylpyrimidin-2-yl)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-[(4-dimethylphosphorylpyrimidin-2-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(4-dimethylphosphorylpyrimidin-2-yl)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(Nc4nccc(P(C)(C)=O)n4)n3)cc3c2C(CCC3)C1.
What is the InChIKey of 4-[(4-dimethylphosphorylpyrimidin-2-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile?
The InChIKey is STYOCEUPHIVSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N8OP/c1-32-13-16-6-4-5-15-9-19(10-17(14-32)21(15)16)28-24-27-12-18(11-25)22(31-24)30-23-26-8-7-20(29-23)34(2,3)33/h7-10,12,16H,4-6,13-14H2,1-3H3,(H2,26,27,28,29,30,31).
What are the key properties of 4-[(4-dimethylphosphorylpyrimidin-2-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile?
4-[(4-dimethylphosphorylpyrimidin-2-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile has a molecular weight of 474.51 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-dimethylphosphorylpyrimidin-2-yl)amino]-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 171605754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).