(1S,2S,3R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide

C22H21FN6O — CID 135342935

About (1S,2S,3R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide

(1S,2S,3R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide (PubChem CID 135342935) has the molecular formula C22H21FN6O and a molecular weight of 404.45 g/mol. Its IUPAC name is (1S,2S,3R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,3R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide
• PubChem CID: 135342935
• Molecular Formula: C22H21FN6O
• Molecular Weight: 404.45 g/mol
• Exact Mass: 404.18
• IUPAC Name: (1S,2S,3R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide
• SMILES: Cc1c(N)cncc1-c1cc2cc(NC(=O)[C@H]3[C@H](C)[C@@H]3CC#N)ncc2c(N)c1F
• InChI: InChI=1S/C22H21FN6O/c1-10-15(7-27-9-17(10)25)14-5-12-6-18(28-8-16(12)21(26)20(14)23)29-22(30)19-11(2)13(19)3-4-24/h5-9,11,13,19H,3,25-26H2,1-2H3,(H,28,29,30)/t11-,13+,19+/m1/s1
• InChIKey: PBZZYXQTUFVSMV-AGMRTUQYSA-N
• XLogP: 3.64
• TPSA: 130.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.45
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide?

The IUPAC name of (1S,2S,3R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide (CID 135342935) is (1S,2S,3R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide.

What is the SMILES notation for (1S,2S,3R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide?

The canonical SMILES for (1S,2S,3R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide is Cc1c(N)cncc1-c1cc2cc(NC(=O)[C@H]3[C@H](C)[C@@H]3CC#N)ncc2c(N)c1F.

What is the InChIKey of (1S,2S,3R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide?

The InChIKey is PBZZYXQTUFVSMV-AGMRTUQYSA-N. The full InChI is InChI=1S/C22H21FN6O/c1-10-15(7-27-9-17(10)25)14-5-12-6-18(28-8-16(12)21(26)20(14)23)29-22(30)19-11(2)13(19)3-4-24/h5-9,11,13,19H,3,25-26H2,1-2H3,(H,28,29,30)/t11-,13+,19+/m1/s1.

What are the key properties of (1S,2S,3R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide?

(1S,2S,3R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R)-N-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-2-(cyanomethyl)-3-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 135342935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).