N-[3-[2-[3-amino-6-[1-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide

C32H34N10O2 — CID 127050559

About N-[3-[2-[3-amino-6-[1-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide

N-[3-[2-[3-amino-6-[1-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide (PubChem CID 127050559) has the molecular formula C32H34N10O2 and a molecular weight of 590.69 g/mol. Its IUPAC name is N-[3-[2-[3-amino-6-[1-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[2-[3-amino-6-[1-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide
• PubChem CID: 127050559
• Molecular Formula: C32H34N10O2
• Molecular Weight: 590.69 g/mol
• Exact Mass: 590.29
• IUPAC Name: N-[3-[2-[3-amino-6-[1-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C(=O)CN(C)C)CC5)c4)cnc3N)nc3ccccc32)c1
• InChI: InChI=1S/C32H34N10O2/c1-4-28(43)36-22-8-7-9-24(16-22)42-27-11-6-5-10-25(27)38-32(42)30-31(33)34-18-26(37-30)21-17-35-41(19-21)23-12-14-40(15-13-23)29(44)20-39(2)3/h4-11,16-19,23H,1,12-15,20H2,2-3H3,(H2,33,34)(H,36,43)
• InChIKey: NFNSNATUTNQYFO-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 140.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.69
LogP ≤ 5	3.78
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-[3-[2-[3-amino-6-[1-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[2-[3-amino-6-[1-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide (CID 127050559) is N-[3-[2-[3-amino-6-[1-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[2-[3-amino-6-[1-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[2-[3-amino-6-[1-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C(=O)CN(C)C)CC5)c4)cnc3N)nc3ccccc32)c1.

What is the InChIKey of N-[3-[2-[3-amino-6-[1-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide?

The InChIKey is NFNSNATUTNQYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N10O2/c1-4-28(43)36-22-8-7-9-24(16-22)42-27-11-6-5-10-25(27)38-32(42)30-31(33)34-18-26(37-30)21-17-35-41(19-21)23-12-14-40(15-13-23)29(44)20-39(2)3/h4-11,16-19,23H,1,12-15,20H2,2-3H3,(H2,33,34)(H,36,43).

What are the key properties of N-[3-[2-[3-amino-6-[1-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide?

N-[3-[2-[3-amino-6-[1-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide has a molecular weight of 590.69 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[3-amino-6-[1-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 127050559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).