3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(6-oxo-1-propan-2-yl-3-pyridinyl)-2-phenylisoquinolin-1-one

C30H27N7O2 — CID 123920820

About 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(6-oxo-1-propan-2-yl-3-pyridinyl)-2-phenylisoquinolin-1-one

3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(6-oxo-1-propan-2-yl-3-pyridinyl)-2-phenylisoquinolin-1-one (PubChem CID 123920820) has the molecular formula C30H27N7O2 and a molecular weight of 517.59 g/mol. Its IUPAC name is 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(6-oxo-1-propan-2-yl-3-pyridinyl)-2-phenylisoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(6-oxo-1-propan-2-yl-3-pyridinyl)-2-phenylisoquinolin-1-one
• PubChem CID: 123920820
• Molecular Formula: C30H27N7O2
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.22
• IUPAC Name: 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(6-oxo-1-propan-2-yl-3-pyridinyl)-2-phenylisoquinolin-1-one
• SMILES: [C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(-c3ccc(=O)n(C(C)C)c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C30H27N7O2/c1-18(2)36-17-21(13-14-26(36)38)23-12-8-9-20-15-25(19(3)34-28-24(32-4)16-33-30(31)35-28)37(29(39)27(20)23)22-10-6-5-7-11-22/h5-19H,1-3H3,(H3,31,33,34,35)/t19-/m0/s1
• InChIKey: BMOWCUKWIZIKKM-IBGZPJMESA-N
• XLogP: 5.50
• TPSA: 112.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	5.50
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]-8-(6-oxo-1-propan-2-yl-3-pyridinyl)-2-phenylisoquinolin-1-one?

The IUPAC name of 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(6-oxo-1-propan-2-yl-3-pyridinyl)-2-phenylisoquinolin-1-one (CID 123920820) is 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(6-oxo-1-propan-2-yl-3-pyridinyl)-2-phenylisoquinolin-1-one.

What is the SMILES notation for 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(6-oxo-1-propan-2-yl-3-pyridinyl)-2-phenylisoquinolin-1-one?

The canonical SMILES for 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(6-oxo-1-propan-2-yl-3-pyridinyl)-2-phenylisoquinolin-1-one is [C-]#[N+]c1cnc(N)nc1N[C@@H](C)c1cc2cccc(-c3ccc(=O)n(C(C)C)c3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(6-oxo-1-propan-2-yl-3-pyridinyl)-2-phenylisoquinolin-1-one?

The InChIKey is BMOWCUKWIZIKKM-IBGZPJMESA-N. The full InChI is InChI=1S/C30H27N7O2/c1-18(2)36-17-21(13-14-26(36)38)23-12-8-9-20-15-25(19(3)34-28-24(32-4)16-33-30(31)35-28)37(29(39)27(20)23)22-10-6-5-7-11-22/h5-19H,1-3H3,(H3,31,33,34,35)/t19-/m0/s1.

What are the key properties of 3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(6-oxo-1-propan-2-yl-3-pyridinyl)-2-phenylisoquinolin-1-one?

3-[(1S)-1-[(2-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(6-oxo-1-propan-2-yl-3-pyridinyl)-2-phenylisoquinolin-1-one has a molecular weight of 517.59 g/mol, XLogP of 5.50, 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]-8-(6-oxo-1-propan-2-yl-3-pyridinyl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 123920820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).