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

C24H27N9OS — CID 171606118

IUPAC4-[[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
SMILESCN1Cc2cc(Nc3ncc(C#N)c(Nc4nccc(N=S(C)(C)=O)n4)n3)cc3c2C(CCC3)C1
InChIInChI=1S/C24H27N9OS/c1-33-13-16-6-4-5-15-9-19(10-17(14-33)21(15)16)28-24-27-12-18(11-25)22(31-24)30-23-26-8-7-20(29-23)32-35(2,3)34/h7-10,12,16H,4-6,13-14H2,1-3H3,(H2,26,27,28,29,30,31)
InChIKeyGOQHDMXMISPBDN-UHFFFAOYSA-N
MW489.61 g/mol
LogP3.85
Rot. Bonds5

About 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

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 (PubChem CID 171606118) has the molecular formula C24H27N9OS and a molecular weight of 489.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID171606118
Molecular FormulaC24H27N9OS
Molecular Weight489.61 g/mol
Exact Mass489.21
IUPAC Name4-[[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
SMILESCN1Cc2cc(Nc3ncc(C#N)c(Nc4nccc(N=S(C)(C)=O)n4)n3)cc3c2C(CCC3)C1
InChIInChI=1S/C24H27N9OS/c1-33-13-16-6-4-5-15-9-19(10-17(14-33)21(15)16)28-24-27-12-18(11-25)22(31-24)30-23-26-8-7-20(29-23)32-35(2,3)34/h7-10,12,16H,4-6,13-14H2,1-3H3,(H2,26,27,28,29,30,31)
InChIKeyGOQHDMXMISPBDN-UHFFFAOYSA-N
XLogP3.85
TPSA132.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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-[(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-[[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-[[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
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
4-(3-dimethylphosphorylanilino)-2-[(2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-yl)amino]pyrimidine-5-carbonitrile
CID 171605777
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
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-[(2-methylspiro[3,7,8,9a-tetrahydro-1H-benzo[de]isoquinoline-9,1'-cyclopropane]-5-yl)amino]pyrimidine-5-carbonitrile
CID 171605694
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-[(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-[[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1Cc2cc(Nc3ncc(C#N)c(Nc4nccc(N=S(C)(C)=O)n4)n3)cc3c2C(CCC3)C1.
What is the InChIKey of 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?
The InChIKey is GOQHDMXMISPBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N9OS/c1-33-13-16-6-4-5-15-9-19(10-17(14-33)21(15)16)28-24-27-12-18(11-25)22(31-24)30-23-26-8-7-20(29-23)32-35(2,3)34/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-[[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?
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 has a molecular weight of 489.61 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171606118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).