N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(4-methoxybut-2-ynoxy)pyrazine-2-carboxamide

C22H21FN6O3 — CID 70235180

About N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(4-methoxybut-2-ynoxy)pyrazine-2-carboxamide

N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(4-methoxybut-2-ynoxy)pyrazine-2-carboxamide (PubChem CID 70235180) has the molecular formula C22H21FN6O3 and a molecular weight of 436.45 g/mol. Its IUPAC name is N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(4-methoxybut-2-ynoxy)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(4-methoxybut-2-ynoxy)pyrazine-2-carboxamide
• PubChem CID: 70235180
• Molecular Formula: C22H21FN6O3
• Molecular Weight: 436.45 g/mol
• Exact Mass: 436.17
• IUPAC Name: N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(4-methoxybut-2-ynoxy)pyrazine-2-carboxamide
• SMILES: COCC#CCOc1cnc(C(=O)Nc2ccc(F)c(CNc3cccnc3N)c2)cn1
• InChI: InChI=1S/C22H21FN6O3/c1-31-9-2-3-10-32-20-14-27-19(13-28-20)22(30)29-16-6-7-17(23)15(11-16)12-26-18-5-4-8-25-21(18)24/h4-8,11,13-14,26H,9-10,12H2,1H3,(H2,24,25)(H,29,30)
• InChIKey: BTMNYKQSQJJGHZ-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 124.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.45
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
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]-4-fluorophenyl]-5-(4-methoxybut-2-ynoxy)pyrazine-2-carboxamide?

The IUPAC name of N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(4-methoxybut-2-ynoxy)pyrazine-2-carboxamide (CID 70235180) is N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(4-methoxybut-2-ynoxy)pyrazine-2-carboxamide.

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

The canonical SMILES for N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(4-methoxybut-2-ynoxy)pyrazine-2-carboxamide is COCC#CCOc1cnc(C(=O)Nc2ccc(F)c(CNc3cccnc3N)c2)cn1.

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

The InChIKey is BTMNYKQSQJJGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O3/c1-31-9-2-3-10-32-20-14-27-19(13-28-20)22(30)29-16-6-7-17(23)15(11-16)12-26-18-5-4-8-25-21(18)24/h4-8,11,13-14,26H,9-10,12H2,1H3,(H2,24,25)(H,29,30).

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

N-[3-[[(2-amino-3-pyridinyl)amino]methyl]-4-fluorophenyl]-5-(4-methoxybut-2-ynoxy)pyrazine-2-carboxamide has a molecular weight of 436.45 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 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]-4-fluorophenyl]-5-(4-methoxybut-2-ynoxy)pyrazine-2-carboxamide is sourced from PubChem (CID 70235180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).