3-[(1S)-1-[[2-amino-5-(2-methylsulfonyl-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one

C25H21ClN6O3S2 — CID 71276121

About 3-[(1S)-1-[[2-amino-5-(2-methylsulfonyl-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one

3-[(1S)-1-[[2-amino-5-(2-methylsulfonyl-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one (PubChem CID 71276121) has the molecular formula C25H21ClN6O3S2 and a molecular weight of 553.07 g/mol. Its IUPAC name is 3-[(1S)-1-[[2-amino-5-(2-methylsulfonyl-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[(1S)-1-[[2-amino-5-(2-methylsulfonyl-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
• PubChem CID: 71276121
• Molecular Formula: C25H21ClN6O3S2
• Molecular Weight: 553.07 g/mol
• Exact Mass: 552.08
• IUPAC Name: 3-[(1S)-1-[[2-amino-5-(2-methylsulfonyl-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
• SMILES: C[C@H](Nc1nc(N)ncc1-c1csc(S(C)(=O)=O)n1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C25H21ClN6O3S2/c1-14(29-22-17(12-28-24(27)31-22)19-13-36-25(30-19)37(2,34)35)20-11-15-7-6-10-18(26)21(15)23(33)32(20)16-8-4-3-5-9-16/h3-14H,1-2H3,(H3,27,28,29,31)/t14-/m0/s1
• InChIKey: BVESJSWQNGOUFE-AWEZNQCLSA-N
• XLogP: 4.72
• TPSA: 132.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.07
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[[2-amino-5-(2-methylsulfonyl-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one?

The IUPAC name of 3-[(1S)-1-[[2-amino-5-(2-methylsulfonyl-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one (CID 71276121) is 3-[(1S)-1-[[2-amino-5-(2-methylsulfonyl-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one.

What is the SMILES notation for 3-[(1S)-1-[[2-amino-5-(2-methylsulfonyl-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one?

The canonical SMILES for 3-[(1S)-1-[[2-amino-5-(2-methylsulfonyl-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one is C[C@H](Nc1nc(N)ncc1-c1csc(S(C)(=O)=O)n1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 3-[(1S)-1-[[2-amino-5-(2-methylsulfonyl-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one?

The InChIKey is BVESJSWQNGOUFE-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H21ClN6O3S2/c1-14(29-22-17(12-28-24(27)31-22)19-13-36-25(30-19)37(2,34)35)20-11-15-7-6-10-18(26)21(15)23(33)32(20)16-8-4-3-5-9-16/h3-14H,1-2H3,(H3,27,28,29,31)/t14-/m0/s1.

What are the key properties of 3-[(1S)-1-[[2-amino-5-(2-methylsulfonyl-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one?

3-[(1S)-1-[[2-amino-5-(2-methylsulfonyl-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one has a molecular weight of 553.07 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-[[2-amino-5-(2-methylsulfonyl-1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one is sourced from PubChem (CID 71276121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).