3-[(1S)-1-[[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-7-chloro-2-(5-methyl-1H-pyrazol-3-yl)isoquinolin-1-one

C22H20ClN9O2 — CID 171062119

About 3-[(1S)-1-[[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-7-chloro-2-(5-methyl-1H-pyrazol-3-yl)isoquinolin-1-one

3-[(1S)-1-[[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-7-chloro-2-(5-methyl-1H-pyrazol-3-yl)isoquinolin-1-one (PubChem CID 171062119) has the molecular formula C22H20ClN9O2 and a molecular weight of 477.92 g/mol. Its IUPAC name is 3-[(1S)-1-[[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-7-chloro-2-(5-methyl-1H-pyrazol-3-yl)isoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[(1S)-1-[[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-7-chloro-2-(5-methyl-1H-pyrazol-3-yl)isoquinolin-1-one
• PubChem CID: 171062119
• Molecular Formula: C22H20ClN9O2
• Molecular Weight: 477.92 g/mol
• Exact Mass: 477.14
• IUPAC Name: 3-[(1S)-1-[[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-7-chloro-2-(5-methyl-1H-pyrazol-3-yl)isoquinolin-1-one
• SMILES: Cc1noc(-c2c(N)ncnc2N[C@@H](C)c2cc3ccc(Cl)cc3c(=O)n2-c2cc(C)[nH]n2)n1
• InChI: InChI=1S/C22H20ClN9O2/c1-10-6-17(30-29-10)32-16(7-13-4-5-14(23)8-15(13)22(32)33)11(2)27-20-18(19(24)25-9-26-20)21-28-12(3)31-34-21/h4-9,11H,1-3H3,(H,29,30)(H3,24,25,26,27)/t11-/m0/s1
• InChIKey: ICMLVHBNRPGCBD-NSHDSACASA-N
• XLogP: 3.58
• TPSA: 153.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.92
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-7-chloro-2-(5-methyl-1H-pyrazol-3-yl)isoquinolin-1-one?

The IUPAC name of 3-[(1S)-1-[[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-7-chloro-2-(5-methyl-1H-pyrazol-3-yl)isoquinolin-1-one (CID 171062119) is 3-[(1S)-1-[[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-7-chloro-2-(5-methyl-1H-pyrazol-3-yl)isoquinolin-1-one.

What is the SMILES notation for 3-[(1S)-1-[[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-7-chloro-2-(5-methyl-1H-pyrazol-3-yl)isoquinolin-1-one?

The canonical SMILES for 3-[(1S)-1-[[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-7-chloro-2-(5-methyl-1H-pyrazol-3-yl)isoquinolin-1-one is Cc1noc(-c2c(N)ncnc2N[C@@H](C)c2cc3ccc(Cl)cc3c(=O)n2-c2cc(C)[nH]n2)n1.

What is the InChIKey of 3-[(1S)-1-[[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-7-chloro-2-(5-methyl-1H-pyrazol-3-yl)isoquinolin-1-one?

The InChIKey is ICMLVHBNRPGCBD-NSHDSACASA-N. The full InChI is InChI=1S/C22H20ClN9O2/c1-10-6-17(30-29-10)32-16(7-13-4-5-14(23)8-15(13)22(32)33)11(2)27-20-18(19(24)25-9-26-20)21-28-12(3)31-34-21/h4-9,11H,1-3H3,(H,29,30)(H3,24,25,26,27)/t11-/m0/s1.

What are the key properties of 3-[(1S)-1-[[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-7-chloro-2-(5-methyl-1H-pyrazol-3-yl)isoquinolin-1-one?

3-[(1S)-1-[[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-7-chloro-2-(5-methyl-1H-pyrazol-3-yl)isoquinolin-1-one has a molecular weight of 477.92 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-[[6-amino-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-7-chloro-2-(5-methyl-1H-pyrazol-3-yl)isoquinolin-1-one is sourced from PubChem (CID 171062119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).