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

C24H28N8O2S — CID 171575427

IUPAC4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidine-5-carbonitrile
SMILESCOCCN1CCc2ccc(Nc3ncc(C#N)c(Nc4cccc(N=S(C)(C)=O)n4)n3)cc2C1
InChIInChI=1S/C24H28N8O2S/c1-34-12-11-32-10-9-17-7-8-20(13-18(17)16-32)27-24-26-15-19(14-25)23(30-24)29-21-5-4-6-22(28-21)31-35(2,3)33/h4-8,13,15H,9-12,16H2,1-3H3,(H2,26,27,28,29,30)
InChIKeyPHEMWZHKXYMZOW-UHFFFAOYSA-N
MW492.61 g/mol
LogP3.59
Rot. Bonds8

About 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

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 (PubChem CID 171575427) has the molecular formula C24H28N8O2S and a molecular weight of 492.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidine-5-carbonitrile
PubChem CID171575427
Molecular FormulaC24H28N8O2S
Molecular Weight492.61 g/mol
Exact Mass492.21
IUPAC Name4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]-2-[[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidine-5-carbonitrile
SMILESCOCCN1CCc2ccc(Nc3ncc(C#N)c(Nc4cccc(N=S(C)(C)=O)n4)n3)cc2C1
InChIInChI=1S/C24H28N8O2S/c1-34-12-11-32-10-9-17-7-8-20(13-18(17)16-32)27-24-26-15-19(14-25)23(30-24)29-21-5-4-6-22(28-21)31-35(2,3)33/h4-8,13,15H,9-12,16H2,1-3H3,(H2,26,27,28,29,30)
InChIKeyPHEMWZHKXYMZOW-UHFFFAOYSA-N
XLogP3.59
TPSA128.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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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
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-[(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-[[5-(2-hydroxyethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidine-5-carbonitrile
CID 167248424
4-N-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-dimethylphosphoryl-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine
CID 171575493
4-N-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-5-iodo-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine
CID 171575389
5-cyclopropyl-4-N-[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine
CID 167248397
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-[[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-[(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-[(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-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile
CID 171755675

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCN1CCc2ccc(Nc3ncc(C#N)c(Nc4cccc(N=S(C)(C)=O)n4)n3)cc2C1.
What is the InChIKey of 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?
The InChIKey is PHEMWZHKXYMZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O2S/c1-34-12-11-32-10-9-17-7-8-20(13-18(17)16-32)27-24-26-15-19(14-25)23(30-24)29-21-5-4-6-22(28-21)31-35(2,3)33/h4-8,13,15H,9-12,16H2,1-3H3,(H2,26,27,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 492.61 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171575427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).