4-[3-[(amino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidine

C18H21F2N5OS — CID 165395841

About 4-[3-[(amino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidine

4-[3-[(amino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidine (PubChem CID 165395841) has the molecular formula C18H21F2N5OS and a molecular weight of 393.46 g/mol. Its IUPAC name is 4-[3-[(amino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidine.

Molecular Properties

• Compound Name: 4-[3-[(amino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidine
• PubChem CID: 165395841
• Molecular Formula: C18H21F2N5OS
• Molecular Weight: 393.46 g/mol
• Exact Mass: 393.14
• IUPAC Name: 4-[3-[(amino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidine
• SMILES: C[C@H]1CCN1c1nc(-c2cccc(N=S(C)(N)=O)c2)c2c(n1)C(F)(F)CC2
• InChI: InChI=1S/C18H21F2N5OS/c1-11-7-9-25(11)17-22-15(14-6-8-18(19,20)16(14)23-17)12-4-3-5-13(10-12)24-27(2,21)26/h3-5,10-11H,6-9H2,1-2H3,(H2,21,24,26)/t11-,27?/m0/s1
• InChIKey: VZQLUDAENCPCRI-QLWIJMGASA-N
• XLogP: 3.38
• TPSA: 84.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.46
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(amino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidine?

The IUPAC name of 4-[3-[(amino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidine (CID 165395841) is 4-[3-[(amino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidine.

What is the SMILES notation for 4-[3-[(amino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidine?

The canonical SMILES for 4-[3-[(amino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidine is C[C@H]1CCN1c1nc(-c2cccc(N=S(C)(N)=O)c2)c2c(n1)C(F)(F)CC2.

What is the InChIKey of 4-[3-[(amino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidine?

The InChIKey is VZQLUDAENCPCRI-QLWIJMGASA-N. The full InChI is InChI=1S/C18H21F2N5OS/c1-11-7-9-25(11)17-22-15(14-6-8-18(19,20)16(14)23-17)12-4-3-5-13(10-12)24-27(2,21)26/h3-5,10-11H,6-9H2,1-2H3,(H2,21,24,26)/t11-,27?/m0/s1.

What are the key properties of 4-[3-[(amino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidine?

4-[3-[(amino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidine has a molecular weight of 393.46 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(amino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]-7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidine is sourced from PubChem (CID 165395841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).