N-[8-amino-6-[4-methyl-5-(propan-2-ylamino)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

C23H24N6O — CID 135342904

About N-[8-amino-6-[4-methyl-5-(propan-2-ylamino)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide

N-[8-amino-6-[4-methyl-5-(propan-2-ylamino)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 135342904) has the molecular formula C23H24N6O and a molecular weight of 400.49 g/mol. Its IUPAC name is N-[8-amino-6-[4-methyl-5-(propan-2-ylamino)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[8-amino-6-[4-methyl-5-(propan-2-ylamino)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
• PubChem CID: 135342904
• Molecular Formula: C23H24N6O
• Molecular Weight: 400.49 g/mol
• Exact Mass: 400.20
• IUPAC Name: N-[8-amino-6-[4-methyl-5-(propan-2-ylamino)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
• SMILES: Cc1c(NC(C)C)cncc1-c1cc(N)c2cnc(NC(=O)C3CC3C#N)cc2c1
• InChI: InChI=1S/C23H24N6O/c1-12(2)28-21-11-26-9-18(13(21)3)14-4-15-7-22(27-10-19(15)20(25)6-14)29-23(30)17-5-16(17)8-24/h4,6-7,9-12,16-17,28H,5,25H2,1-3H3,(H,27,29,30)
• InChIKey: FXZQPCICYVDUMR-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 116.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.49
LogP ≤ 5	4.11
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 N-[8-amino-6-[4-methyl-5-(propan-2-ylamino)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The IUPAC name of N-[8-amino-6-[4-methyl-5-(propan-2-ylamino)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide (CID 135342904) is N-[8-amino-6-[4-methyl-5-(propan-2-ylamino)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide.

What is the SMILES notation for N-[8-amino-6-[4-methyl-5-(propan-2-ylamino)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The canonical SMILES for N-[8-amino-6-[4-methyl-5-(propan-2-ylamino)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is Cc1c(NC(C)C)cncc1-c1cc(N)c2cnc(NC(=O)C3CC3C#N)cc2c1.

What is the InChIKey of N-[8-amino-6-[4-methyl-5-(propan-2-ylamino)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

The InChIKey is FXZQPCICYVDUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O/c1-12(2)28-21-11-26-9-18(13(21)3)14-4-15-7-22(27-10-19(15)20(25)6-14)29-23(30)17-5-16(17)8-24/h4,6-7,9-12,16-17,28H,5,25H2,1-3H3,(H,27,29,30).

What are the key properties of N-[8-amino-6-[4-methyl-5-(propan-2-ylamino)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide?

N-[8-amino-6-[4-methyl-5-(propan-2-ylamino)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 400.49 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-amino-6-[4-methyl-5-(propan-2-ylamino)-3-pyridinyl]isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 135342904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).