3-[1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one

C27H24N8O — CID 139327956

About 3-[1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one

3-[1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one (PubChem CID 139327956) has the molecular formula C27H24N8O and a molecular weight of 476.54 g/mol. Its IUPAC name is 3-[1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one
• PubChem CID: 139327956
• Molecular Formula: C27H24N8O
• Molecular Weight: 476.54 g/mol
• Exact Mass: 476.21
• IUPAC Name: 3-[1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one
• SMILES: CC#Cc1cccc2cc(C(C)Nc3ncnc(N)c3-c3ncn(C)n3)n(-c3ccccc3)c(=O)c12
• InChI: InChI=1S/C27H24N8O/c1-4-9-18-10-8-11-19-14-21(35(27(36)22(18)19)20-12-6-5-7-13-20)17(2)32-25-23(24(28)29-15-30-25)26-31-16-34(3)33-26/h5-8,10-17H,1-3H3,(H3,28,29,30,32)
• InChIKey: FECMSDAMZVHYKI-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 116.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.54
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one?

The IUPAC name of 3-[1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one (CID 139327956) is 3-[1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one.

What is the SMILES notation for 3-[1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one?

The canonical SMILES for 3-[1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one is CC#Cc1cccc2cc(C(C)Nc3ncnc(N)c3-c3ncn(C)n3)n(-c3ccccc3)c(=O)c12.

What is the InChIKey of 3-[1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one?

The InChIKey is FECMSDAMZVHYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N8O/c1-4-9-18-10-8-11-19-14-21(35(27(36)22(18)19)20-12-6-5-7-13-20)17(2)32-25-23(24(28)29-15-30-25)26-31-16-34(3)33-26/h5-8,10-17H,1-3H3,(H3,28,29,30,32).

What are the key properties of 3-[1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one?

3-[1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one has a molecular weight of 476.54 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[6-amino-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidin-4-yl]amino]ethyl]-2-phenyl-8-prop-1-ynylisoquinolin-1-one is sourced from PubChem (CID 139327956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).