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

C21H18ClN9O2 — CID 175527718

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

3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-7-chloro-2-(1H-pyrazol-5-yl)isoquinolin-1-one (PubChem CID 175527718) has the molecular formula C21H18ClN9O2 and a molecular weight of 463.89 g/mol. Its IUPAC name is 3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-7-chloro-2-(1H-pyrazol-5-yl)isoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-7-chloro-2-(1H-pyrazol-5-yl)isoquinolin-1-one
• PubChem CID: 175527718
• Molecular Formula: C21H18ClN9O2
• Molecular Weight: 463.89 g/mol
• Exact Mass: 463.13
• IUPAC Name: 3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-7-chloro-2-(1H-pyrazol-5-yl)isoquinolin-1-one
• SMILES: Cc1nnc(-c2c(N)ncnc2N[C@@H](C)c2cc3ccc(Cl)cc3c(=O)n2-c2ccn[nH]2)o1
• InChI: InChI=1S/C21H18ClN9O2/c1-10(27-19-17(18(23)24-9-25-19)20-30-28-11(2)33-20)15-7-12-3-4-13(22)8-14(12)21(32)31(15)16-5-6-26-29-16/h3-10H,1-2H3,(H,26,29)(H3,23,24,25,27)/t10-/m0/s1
• InChIKey: NOBJHIHBOFPQGY-JTQLQIEISA-N
• XLogP: 3.27
• TPSA: 153.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.89
LogP ≤ 5	3.27
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-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-7-chloro-2-(1H-pyrazol-5-yl)isoquinolin-1-one?

The IUPAC name of 3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-7-chloro-2-(1H-pyrazol-5-yl)isoquinolin-1-one (CID 175527718) is 3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-7-chloro-2-(1H-pyrazol-5-yl)isoquinolin-1-one.

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

The canonical SMILES for 3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-7-chloro-2-(1H-pyrazol-5-yl)isoquinolin-1-one is Cc1nnc(-c2c(N)ncnc2N[C@@H](C)c2cc3ccc(Cl)cc3c(=O)n2-c2ccn[nH]2)o1.

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

The InChIKey is NOBJHIHBOFPQGY-JTQLQIEISA-N. The full InChI is InChI=1S/C21H18ClN9O2/c1-10(27-19-17(18(23)24-9-25-19)20-30-28-11(2)33-20)15-7-12-3-4-13(22)8-14(12)21(32)31(15)16-5-6-26-29-16/h3-10H,1-2H3,(H,26,29)(H3,23,24,25,27)/t10-/m0/s1.

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

3-[(1S)-1-[[6-amino-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-7-chloro-2-(1H-pyrazol-5-yl)isoquinolin-1-one has a molecular weight of 463.89 g/mol, XLogP of 3.27, 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-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-4-yl]amino]ethyl]-7-chloro-2-(1H-pyrazol-5-yl)isoquinolin-1-one is sourced from PubChem (CID 175527718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).