3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(5-methoxy-3-pyridinyl)isoquinolin-1-one

C28H22FN7O2 — CID 123736102

About 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(5-methoxy-3-pyridinyl)isoquinolin-1-one

3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(5-methoxy-3-pyridinyl)isoquinolin-1-one (PubChem CID 123736102) has the molecular formula C28H22FN7O2 and a molecular weight of 507.53 g/mol. Its IUPAC name is 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(5-methoxy-3-pyridinyl)isoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(5-methoxy-3-pyridinyl)isoquinolin-1-one
• PubChem CID: 123736102
• Molecular Formula: C28H22FN7O2
• Molecular Weight: 507.53 g/mol
• Exact Mass: 507.18
• IUPAC Name: 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(5-methoxy-3-pyridinyl)isoquinolin-1-one
• SMILES: [C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(-c3cncc(OC)c3)c2c(=O)n1-c1cccc(F)c1
• InChI: InChI=1S/C28H22FN7O2/c1-16(34-26-23(31-2)15-33-28(30)35-26)24-11-17-6-4-9-22(18-10-21(38-3)14-32-13-18)25(17)27(37)36(24)20-8-5-7-19(29)12-20/h4-16H,1,3H3,(H3,30,33,34,35)/t16-/m0/s1
• InChIKey: FJFYVILEEMDJCJ-INIZCTEOSA-N
• XLogP: 5.30
• TPSA: 112.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.53
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(5-methoxy-3-pyridinyl)isoquinolin-1-one?

The IUPAC name of 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(5-methoxy-3-pyridinyl)isoquinolin-1-one (CID 123736102) is 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(5-methoxy-3-pyridinyl)isoquinolin-1-one.

What is the SMILES notation for 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(5-methoxy-3-pyridinyl)isoquinolin-1-one?

The canonical SMILES for 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(5-methoxy-3-pyridinyl)isoquinolin-1-one is [C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(-c3cncc(OC)c3)c2c(=O)n1-c1cccc(F)c1.

What is the InChIKey of 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(5-methoxy-3-pyridinyl)isoquinolin-1-one?

The InChIKey is FJFYVILEEMDJCJ-INIZCTEOSA-N. The full InChI is InChI=1S/C28H22FN7O2/c1-16(34-26-23(31-2)15-33-28(30)35-26)24-11-17-6-4-9-22(18-10-21(38-3)14-32-13-18)25(17)27(37)36(24)20-8-5-7-19(29)12-20/h4-16H,1,3H3,(H3,30,33,34,35)/t16-/m0/s1.

What are the key properties of 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(5-methoxy-3-pyridinyl)isoquinolin-1-one?

3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(5-methoxy-3-pyridinyl)isoquinolin-1-one has a molecular weight of 507.53 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-(5-methoxy-3-pyridinyl)isoquinolin-1-one is sourced from PubChem (CID 123736102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).