3-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-(1H-pyrazol-5-yl)isoquinolin-1-one

C21H19ClN10O — CID 175527665

About 3-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-(1H-pyrazol-5-yl)isoquinolin-1-one

3-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-(1H-pyrazol-5-yl)isoquinolin-1-one (PubChem CID 175527665) has the molecular formula C21H19ClN10O and a molecular weight of 462.91 g/mol. Its IUPAC name is 3-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-(1H-pyrazol-5-yl)isoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-(1H-pyrazol-5-yl)isoquinolin-1-one
• PubChem CID: 175527665
• Molecular Formula: C21H19ClN10O
• Molecular Weight: 462.91 g/mol
• Exact Mass: 462.14
• IUPAC Name: 3-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-(1H-pyrazol-5-yl)isoquinolin-1-one
• SMILES: C[C@H](Nc1ncnc(N)c1-c1ncn(C)n1)c1cc2cccc(Cl)c2c(=O)n1-c1ccn[nH]1
• InChI: InChI=1S/C21H19ClN10O/c1-11(28-19-17(18(23)24-9-25-19)20-26-10-31(2)30-20)14-8-12-4-3-5-13(22)16(12)21(33)32(14)15-6-7-27-29-15/h3-11H,1-2H3,(H,27,29)(H3,23,24,25,28)/t11-/m0/s1
• InChIKey: DTCBXDFJKLGMIN-NSHDSACASA-N
• XLogP: 2.71
• TPSA: 145.22 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	462.91
LogP ≤ 5	2.71
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-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-(1H-pyrazol-5-yl)isoquinolin-1-one?

The IUPAC name of 3-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-(1H-pyrazol-5-yl)isoquinolin-1-one (CID 175527665) is 3-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-(1H-pyrazol-5-yl)isoquinolin-1-one.

What is the SMILES notation for 3-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-(1H-pyrazol-5-yl)isoquinolin-1-one?

The canonical SMILES for 3-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-(1H-pyrazol-5-yl)isoquinolin-1-one is C[C@H](Nc1ncnc(N)c1-c1ncn(C)n1)c1cc2cccc(Cl)c2c(=O)n1-c1ccn[nH]1.

What is the InChIKey of 3-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-(1H-pyrazol-5-yl)isoquinolin-1-one?

The InChIKey is DTCBXDFJKLGMIN-NSHDSACASA-N. The full InChI is InChI=1S/C21H19ClN10O/c1-11(28-19-17(18(23)24-9-25-19)20-26-10-31(2)30-20)14-8-12-4-3-5-13(22)16(12)21(33)32(14)15-6-7-27-29-15/h3-11H,1-2H3,(H,27,29)(H3,23,24,25,28)/t11-/m0/s1.

What are the key properties of 3-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-(1H-pyrazol-5-yl)isoquinolin-1-one?

3-[(1S)-1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-(1H-pyrazol-5-yl)isoquinolin-1-one has a molecular weight of 462.91 g/mol, XLogP of 2.71, 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-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-(1H-pyrazol-5-yl)isoquinolin-1-one is sourced from PubChem (CID 175527665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).