2-[[1-(dimethylamino)-1,2,6,7,8,8a-hexahydroacenaphthylen-4-yl]amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]pyrimidine-5-carbonitrile

C26H30N8OS — CID 171605902

IUPAC2-[[1-(dimethylamino)-1,2,6,7,8,8a-hexahydroacenaphthylen-4-yl]amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]pyrimidine-5-carbonitrile
SMILESCN(C)C1Cc2cc(Nc3ncc(C#N)c(Nc4cccc(N=S(C)(C)=O)n4)n3)cc3c2C1CCC3
InChIInChI=1S/C26H30N8OS/c1-34(2)21-13-17-12-19(11-16-7-5-8-20(21)24(16)17)29-26-28-15-18(14-27)25(32-26)31-22-9-6-10-23(30-22)33-36(3,4)35/h6,9-12,15,20-21H,5,7-8,13H2,1-4H3,(H2,28,29,30,31,32)
InChIKeySXVYMDVVTZBQSY-UHFFFAOYSA-N
MW502.65 g/mol
LogP4.50
Rot. Bonds6

About 2-[[1-(dimethylamino)-1,2,6,7,8,8a-hexahydroacenaphthylen-4-yl]amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]pyrimidine-5-carbonitrile

2-[[1-(dimethylamino)-1,2,6,7,8,8a-hexahydroacenaphthylen-4-yl]amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]pyrimidine-5-carbonitrile (PubChem CID 171605902) has the molecular formula C26H30N8OS and a molecular weight of 502.65 g/mol. Its IUPAC name is 2-[[1-(dimethylamino)-1,2,6,7,8,8a-hexahydroacenaphthylen-4-yl]amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[1-(dimethylamino)-1,2,6,7,8,8a-hexahydroacenaphthylen-4-yl]amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]pyrimidine-5-carbonitrile
PubChem CID171605902
Molecular FormulaC26H30N8OS
Molecular Weight502.65 g/mol
Exact Mass502.23
IUPAC Name2-[[1-(dimethylamino)-1,2,6,7,8,8a-hexahydroacenaphthylen-4-yl]amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]pyrimidine-5-carbonitrile
SMILESCN(C)C1Cc2cc(Nc3ncc(C#N)c(Nc4cccc(N=S(C)(C)=O)n4)n3)cc3c2C1CCC3
InChIInChI=1S/C26H30N8OS/c1-34(2)21-13-17-12-19(11-16-7-5-8-20(21)24(16)17)29-26-28-15-18(14-27)25(32-26)31-22-9-6-10-23(30-22)33-36(3,4)35/h6,9-12,15,20-21H,5,7-8,13H2,1-4H3,(H2,28,29,30,31,32)
InChIKeySXVYMDVVTZBQSY-UHFFFAOYSA-N
XLogP4.50
TPSA119.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.65
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[1-(dimethylamino)-1,2,6,7,8,8a-hexahydroacenaphthylen-4-yl]amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]pyrimidine-5-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

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
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-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(5-ethynyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carbonitrile
CID 167247796
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-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[[5-(2-hydroxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidine-5-carbonitrile
CID 167248424
2-[(2,5-diethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]pyrimidine-5-carbonitrile
CID 167248021
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-[(2-methyl-5-pyrazolidin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carbonitrile
CID 171918901
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
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-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[(2-methyl-5-propan-2-ylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-7-yl)amino]pyrimidine-5-carbonitrile
CID 167248040
4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidine-5-carbonitrile
CID 171575427

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(dimethylamino)-1,2,6,7,8,8a-hexahydroacenaphthylen-4-yl]amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[1-(dimethylamino)-1,2,6,7,8,8a-hexahydroacenaphthylen-4-yl]amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]pyrimidine-5-carbonitrile (CID 171605902) is 2-[[1-(dimethylamino)-1,2,6,7,8,8a-hexahydroacenaphthylen-4-yl]amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[1-(dimethylamino)-1,2,6,7,8,8a-hexahydroacenaphthylen-4-yl]amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[1-(dimethylamino)-1,2,6,7,8,8a-hexahydroacenaphthylen-4-yl]amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]pyrimidine-5-carbonitrile is CN(C)C1Cc2cc(Nc3ncc(C#N)c(Nc4cccc(N=S(C)(C)=O)n4)n3)cc3c2C1CCC3.
What is the InChIKey of 2-[[1-(dimethylamino)-1,2,6,7,8,8a-hexahydroacenaphthylen-4-yl]amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is SXVYMDVVTZBQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8OS/c1-34(2)21-13-17-12-19(11-16-7-5-8-20(21)24(16)17)29-26-28-15-18(14-27)25(32-26)31-22-9-6-10-23(30-22)33-36(3,4)35/h6,9-12,15,20-21H,5,7-8,13H2,1-4H3,(H2,28,29,30,31,32).
What are the key properties of 2-[[1-(dimethylamino)-1,2,6,7,8,8a-hexahydroacenaphthylen-4-yl]amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]pyrimidine-5-carbonitrile?
2-[[1-(dimethylamino)-1,2,6,7,8,8a-hexahydroacenaphthylen-4-yl]amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 502.65 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(dimethylamino)-1,2,6,7,8,8a-hexahydroacenaphthylen-4-yl]amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 171605902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).