N-[5-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]-2-methoxyphenyl]prop-2-enamide

C30H31N9O2 — CID 127050549

About N-[5-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]-2-methoxyphenyl]prop-2-enamide

N-[5-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]-2-methoxyphenyl]prop-2-enamide (PubChem CID 127050549) has the molecular formula C30H31N9O2 and a molecular weight of 549.64 g/mol. Its IUPAC name is N-[5-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]-2-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]-2-methoxyphenyl]prop-2-enamide
• PubChem CID: 127050549
• Molecular Formula: C30H31N9O2
• Molecular Weight: 549.64 g/mol
• Exact Mass: 549.26
• IUPAC Name: N-[5-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]-2-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-n2c(-c3nc(-c4cnn(C5CCN(C)CC5)c4)cnc3N)nc3ccccc32)ccc1OC
• InChI: InChI=1S/C30H31N9O2/c1-4-27(40)34-23-15-21(9-10-26(23)41-3)39-25-8-6-5-7-22(25)36-30(39)28-29(31)32-17-24(35-28)19-16-33-38(18-19)20-11-13-37(2)14-12-20/h4-10,15-18,20H,1,11-14H2,2-3H3,(H2,31,32)(H,34,40)
• InChIKey: KRWMYQAXGQFDBY-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 129.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.64
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]-2-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]-2-methoxyphenyl]prop-2-enamide (CID 127050549) is N-[5-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]-2-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]-2-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]-2-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(-n2c(-c3nc(-c4cnn(C5CCN(C)CC5)c4)cnc3N)nc3ccccc32)ccc1OC.

What is the InChIKey of N-[5-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]-2-methoxyphenyl]prop-2-enamide?

The InChIKey is KRWMYQAXGQFDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N9O2/c1-4-27(40)34-23-15-21(9-10-26(23)41-3)39-25-8-6-5-7-22(25)36-30(39)28-29(31)32-17-24(35-28)19-16-33-38(18-19)20-11-13-37(2)14-12-20/h4-10,15-18,20H,1,11-14H2,2-3H3,(H2,31,32)(H,34,40).

What are the key properties of N-[5-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]-2-methoxyphenyl]prop-2-enamide?

N-[5-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]-2-methoxyphenyl]prop-2-enamide has a molecular weight of 549.64 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]-2-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 127050549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).