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

C25H30N8OS — CID 167248021

IUPAC2-[(2,5-diethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]pyrimidine-5-carbonitrile
SMILESCCc1cc(Nc2ncc(C#N)c(Nc3cccc(N=S(C)(C)=O)n3)n2)cc2c1CCN(CC)C2
InChIInChI=1S/C25H30N8OS/c1-5-17-12-20(13-18-16-33(6-2)11-10-21(17)18)28-25-27-15-19(14-26)24(31-25)30-22-8-7-9-23(29-22)32-35(3,4)34/h7-9,12-13,15H,5-6,10-11,16H2,1-4H3,(H2,27,28,29,30,31)
InChIKeyTYALMVIKIHQTDZ-UHFFFAOYSA-N
MW490.64 g/mol
LogP4.53
Rot. Bonds7

About 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

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 (PubChem CID 167248021) has the molecular formula C25H30N8OS and a molecular weight of 490.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(2,5-diethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]pyrimidine-5-carbonitrile
PubChem CID167248021
Molecular FormulaC25H30N8OS
Molecular Weight490.64 g/mol
Exact Mass490.23
IUPAC Name2-[(2,5-diethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[[6-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-pyridinyl]amino]pyrimidine-5-carbonitrile
SMILESCCc1cc(Nc2ncc(C#N)c(Nc3cccc(N=S(C)(C)=O)n3)n2)cc2c1CCN(CC)C2
InChIInChI=1S/C25H30N8OS/c1-5-17-12-20(13-18-16-33(6-2)11-10-21(17)18)28-25-27-15-19(14-26)24(31-25)30-22-8-7-9-23(29-22)32-35(3,4)34/h7-9,12-13,15H,5-6,10-11,16H2,1-4H3,(H2,27,28,29,30,31)
InChIKeyTYALMVIKIHQTDZ-UHFFFAOYSA-N
XLogP4.53
TPSA119.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-[[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-[[2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidine-5-carbonitrile
CID 171575427
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-[(5-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[[6-[(1-oxothiolan-1-ylidene)amino]-2-pyridinyl]amino]pyrimidine-5-carbonitrile
CID 167247824
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-[[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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(Nc2ncc(C#N)c(Nc3cccc(N=S(C)(C)=O)n3)n2)cc2c1CCN(CC)C2.
What is the InChIKey of 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?
The InChIKey is TYALMVIKIHQTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8OS/c1-5-17-12-20(13-18-16-33(6-2)11-10-21(17)18)28-25-27-15-19(14-26)24(31-25)30-22-8-7-9-23(29-22)32-35(3,4)34/h7-9,12-13,15H,5-6,10-11,16H2,1-4H3,(H2,27,28,29,30,31).
What are the key properties of 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?
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 has a molecular weight of 490.64 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167248021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).