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

C26H30N8OS — CID 167247824

IUPAC2-[(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
SMILESCCc1cc(Nc2ncc(C#N)c(Nc3cccc(N=S4(=O)CCCC4)n3)n2)cc2c1CCN(C)C2
InChIInChI=1S/C26H30N8OS/c1-3-18-13-21(14-19-17-34(2)10-9-22(18)19)29-26-28-16-20(15-27)25(32-26)31-23-7-6-8-24(30-23)33-36(35)11-4-5-12-36/h6-8,13-14,16H,3-5,9-12,17H2,1-2H3,(H2,28,29,30,31,32)
InChIKeyJWZZCDQACDGVDC-UHFFFAOYSA-N
MW502.65 g/mol
LogP4.67
Rot. Bonds6

About 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

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 (PubChem CID 167247824) has the molecular formula C26H30N8OS and a molecular weight of 502.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID167247824
Molecular FormulaC26H30N8OS
Molecular Weight502.65 g/mol
Exact Mass502.23
IUPAC Name2-[(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
SMILESCCc1cc(Nc2ncc(C#N)c(Nc3cccc(N=S4(=O)CCCC4)n3)n2)cc2c1CCN(C)C2
InChIInChI=1S/C26H30N8OS/c1-3-18-13-21(14-19-17-34(2)10-9-22(18)19)29-26-28-16-20(15-27)25(32-26)31-23-7-6-8-24(30-23)33-36(35)11-4-5-12-36/h6-8,13-14,16H,3-5,9-12,17H2,1-2H3,(H2,28,29,30,31,32)
InChIKeyJWZZCDQACDGVDC-UHFFFAOYSA-N
XLogP4.67
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 ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 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
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-[(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-methyl-5-pyrazolidin-3-yl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carbonitrile
CID 171918901
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
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
2-[(2,8-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-4-[[6-(2-oxopyrrolidin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile
CID 171755641
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-[(2,11-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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(Nc2ncc(C#N)c(Nc3cccc(N=S4(=O)CCCC4)n3)n2)cc2c1CCN(C)C2.
What is the InChIKey of 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?
The InChIKey is JWZZCDQACDGVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8OS/c1-3-18-13-21(14-19-17-34(2)10-9-22(18)19)29-26-28-16-20(15-27)25(32-26)31-23-7-6-8-24(30-23)33-36(35)11-4-5-12-36/h6-8,13-14,16H,3-5,9-12,17H2,1-2H3,(H2,28,29,30,31,32).
What are the key properties of 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?
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 has a molecular weight of 502.65 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167247824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).