7-[3-amino-1-methylimino-4-(4-pyridin-4-ylpiperazin-1-yl)but-2-en-2-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine

C29H34N10 — CID 163929599

About 7-[3-amino-1-methylimino-4-(4-pyridin-4-ylpiperazin-1-yl)but-2-en-2-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine

7-[3-amino-1-methylimino-4-(4-pyridin-4-ylpiperazin-1-yl)but-2-en-2-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine (PubChem CID 163929599) has the molecular formula C29H34N10 and a molecular weight of 522.66 g/mol. Its IUPAC name is 7-[3-amino-1-methylimino-4-(4-pyridin-4-ylpiperazin-1-yl)but-2-en-2-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine.

Molecular Properties

• Compound Name: 7-[3-amino-1-methylimino-4-(4-pyridin-4-ylpiperazin-1-yl)but-2-en-2-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine
• PubChem CID: 163929599
• Molecular Formula: C29H34N10
• Molecular Weight: 522.66 g/mol
• Exact Mass: 522.30
• IUPAC Name: 7-[3-amino-1-methylimino-4-(4-pyridin-4-ylpiperazin-1-yl)but-2-en-2-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine
• SMILES: C/N=C/C(=C(N)CN1CCN(c2ccncc2)CC1)c1cnc2ccc(Nc3cc(C(C)C)cnn3)nc2c1
• InChI: InChI=1S/C29H34N10/c1-20(2)21-15-29(37-34-17-21)36-28-5-4-26-27(35-28)14-22(16-33-26)24(18-31-3)25(30)19-38-10-12-39(13-11-38)23-6-8-32-9-7-23/h4-9,14-18,20H,10-13,19,30H2,1-3H3,(H,35,36,37)/b25-24?,31-18+
• InChIKey: OKSBNILGQLIVPO-OLQQWNOOSA-N
• XLogP: 3.87
• TPSA: 121.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.66
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-amino-1-methylimino-4-(4-pyridin-4-ylpiperazin-1-yl)but-2-en-2-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine?

The IUPAC name of 7-[3-amino-1-methylimino-4-(4-pyridin-4-ylpiperazin-1-yl)but-2-en-2-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine (CID 163929599) is 7-[3-amino-1-methylimino-4-(4-pyridin-4-ylpiperazin-1-yl)but-2-en-2-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine.

What is the SMILES notation for 7-[3-amino-1-methylimino-4-(4-pyridin-4-ylpiperazin-1-yl)but-2-en-2-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine?

The canonical SMILES for 7-[3-amino-1-methylimino-4-(4-pyridin-4-ylpiperazin-1-yl)but-2-en-2-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine is C/N=C/C(=C(N)CN1CCN(c2ccncc2)CC1)c1cnc2ccc(Nc3cc(C(C)C)cnn3)nc2c1.

What is the InChIKey of 7-[3-amino-1-methylimino-4-(4-pyridin-4-ylpiperazin-1-yl)but-2-en-2-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine?

The InChIKey is OKSBNILGQLIVPO-OLQQWNOOSA-N. The full InChI is InChI=1S/C29H34N10/c1-20(2)21-15-29(37-34-17-21)36-28-5-4-26-27(35-28)14-22(16-33-26)24(18-31-3)25(30)19-38-10-12-39(13-11-38)23-6-8-32-9-7-23/h4-9,14-18,20H,10-13,19,30H2,1-3H3,(H,35,36,37)/b25-24?,31-18+.

What are the key properties of 7-[3-amino-1-methylimino-4-(4-pyridin-4-ylpiperazin-1-yl)but-2-en-2-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine?

7-[3-amino-1-methylimino-4-(4-pyridin-4-ylpiperazin-1-yl)but-2-en-2-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine has a molecular weight of 522.66 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-amino-1-methylimino-4-(4-pyridin-4-ylpiperazin-1-yl)but-2-en-2-yl]-N-(5-propan-2-ylpyridazin-3-yl)-1,5-naphthyridin-2-amine is sourced from PubChem (CID 163929599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).