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

C28H32N8OS — CID 171605791

About 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

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 (PubChem CID 171605791) has the molecular formula C28H32N8OS and a molecular weight of 528.69 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 171605791
• Molecular Formula: C28H32N8OS
• Molecular Weight: 528.69 g/mol
• Exact Mass: 528.24
• IUPAC Name: 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
• SMILES: CN1Cc2cc(Nc3ncc(C#N)c(Nc4cccc(N=S(C)(C)=O)n4)n3)c(C3CC3)c3c2C(CCC3)C1
• InChI: InChI=1S/C28H32N8OS/c1-36-15-18-6-4-7-21-25(18)19(16-36)12-22(26(21)17-10-11-17)31-28-30-14-20(13-29)27(34-28)33-23-8-5-9-24(32-23)35-38(2,3)37/h5,8-9,12,14,17-18H,4,6-7,10-11,15-16H2,1-3H3,(H2,30,31,32,33,34)
• InChIKey: PGLSKNFYRIKJAT-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 119.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.69
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN1Cc2cc(Nc3ncc(C#N)c(Nc4cccc(N=S(C)(C)=O)n4)n3)c(C3CC3)c3c2C(CCC3)C1.

What is the InChIKey of 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?

The InChIKey is PGLSKNFYRIKJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8OS/c1-36-15-18-6-4-7-21-25(18)19(16-36)12-22(26(21)17-10-11-17)31-28-30-14-20(13-29)27(34-28)33-23-8-5-9-24(32-23)35-38(2,3)37/h5,8-9,12,14,17-18H,4,6-7,10-11,15-16H2,1-3H3,(H2,30,31,32,33,34).

What are the key properties of 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?

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 has a molecular weight of 528.69 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 171605791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).