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

C24H24N8OS — CID 167247796

About 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

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 (PubChem CID 167247796) has the molecular formula C24H24N8OS and a molecular weight of 472.58 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 167247796
• Molecular Formula: C24H24N8OS
• Molecular Weight: 472.58 g/mol
• Exact Mass: 472.18
• IUPAC Name: 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
• SMILES: C#Cc1cc(Nc2ncc(C#N)c(Nc3cccc(N=S(C)(C)=O)n3)n2)cc2c1CCN(C)C2
• InChI: InChI=1S/C24H24N8OS/c1-5-16-11-19(12-17-15-32(2)10-9-20(16)17)27-24-26-14-18(13-25)23(30-24)29-21-7-6-8-22(28-21)31-34(3,4)33/h1,6-8,11-12,14H,9-10,15H2,2-4H3,(H2,26,27,28,29,30)
• InChIKey: ZBOYJEXQVQDVPR-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 119.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.58
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C#Cc1cc(Nc2ncc(C#N)c(Nc3cccc(N=S(C)(C)=O)n3)n2)cc2c1CCN(C)C2.

What is the InChIKey of 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?

The InChIKey is ZBOYJEXQVQDVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8OS/c1-5-16-11-19(12-17-15-32(2)10-9-20(16)17)27-24-26-14-18(13-25)23(30-24)29-21-7-6-8-22(28-21)31-34(3,4)33/h1,6-8,11-12,14H,9-10,15H2,2-4H3,(H2,26,27,28,29,30).

What are the key properties of 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?

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 has a molecular weight of 472.58 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 167247796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).