N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-5-[4-(methylamino)but-2-ynoxy]pyrazine-2-carboxamide

C22H23N7O2 — CID 70233726

About N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-5-[4-(methylamino)but-2-ynoxy]pyrazine-2-carboxamide

N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-5-[4-(methylamino)but-2-ynoxy]pyrazine-2-carboxamide (PubChem CID 70233726) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-5-[4-(methylamino)but-2-ynoxy]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-5-[4-(methylamino)but-2-ynoxy]pyrazine-2-carboxamide
• PubChem CID: 70233726
• Molecular Formula: C22H23N7O2
• Molecular Weight: 417.47 g/mol
• Exact Mass: 417.19
• IUPAC Name: N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-5-[4-(methylamino)but-2-ynoxy]pyrazine-2-carboxamide
• SMILES: CNCC#CCOc1cnc(C(=O)Nc2cccc(CNc3cccnc3N)c2)cn1
• InChI: InChI=1S/C22H23N7O2/c1-24-9-2-3-11-31-20-15-27-19(14-28-20)22(30)29-17-7-4-6-16(12-17)13-26-18-8-5-10-25-21(18)23/h4-8,10,12,14-15,24,26H,9,11,13H2,1H3,(H2,23,25)(H,29,30)
• InChIKey: LKVJWSMFBJAPBP-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 127.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.47
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-5-[4-(methylamino)but-2-ynoxy]pyrazine-2-carboxamide?

The IUPAC name of N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-5-[4-(methylamino)but-2-ynoxy]pyrazine-2-carboxamide (CID 70233726) is N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-5-[4-(methylamino)but-2-ynoxy]pyrazine-2-carboxamide.

What is the SMILES notation for N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-5-[4-(methylamino)but-2-ynoxy]pyrazine-2-carboxamide?

The canonical SMILES for N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-5-[4-(methylamino)but-2-ynoxy]pyrazine-2-carboxamide is CNCC#CCOc1cnc(C(=O)Nc2cccc(CNc3cccnc3N)c2)cn1.

What is the InChIKey of N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-5-[4-(methylamino)but-2-ynoxy]pyrazine-2-carboxamide?

The InChIKey is LKVJWSMFBJAPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-24-9-2-3-11-31-20-15-27-19(14-28-20)22(30)29-17-7-4-6-16(12-17)13-26-18-8-5-10-25-21(18)23/h4-8,10,12,14-15,24,26H,9,11,13H2,1H3,(H2,23,25)(H,29,30).

What are the key properties of N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-5-[4-(methylamino)but-2-ynoxy]pyrazine-2-carboxamide?

N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-5-[4-(methylamino)but-2-ynoxy]pyrazine-2-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 1.92, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(2-amino-3-pyridinyl)amino]methyl]phenyl]-5-[4-(methylamino)but-2-ynoxy]pyrazine-2-carboxamide is sourced from PubChem (CID 70233726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).