5-(cyclobutylamino)-6-(1H-indol-4-yl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide

C33H41N9O — CID 168769346

About 5-(cyclobutylamino)-6-(1H-indol-4-yl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide

5-(cyclobutylamino)-6-(1H-indol-4-yl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide (PubChem CID 168769346) has the molecular formula C33H41N9O and a molecular weight of 579.75 g/mol. Its IUPAC name is 5-(cyclobutylamino)-6-(1H-indol-4-yl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-(cyclobutylamino)-6-(1H-indol-4-yl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide
• PubChem CID: 168769346
• Molecular Formula: C33H41N9O
• Molecular Weight: 579.75 g/mol
• Exact Mass: 579.34
• IUPAC Name: 5-(cyclobutylamino)-6-(1H-indol-4-yl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide
• SMILES: CN1CCN(C2CCN(c3ccc(Nc4nc(NC5CCC5)c(-c5cccc6[nH]ccc56)nc4C(N)=O)cc3)CC2)CC1
• InChI: InChI=1S/C33H41N9O/c1-40-18-20-42(21-19-40)25-13-16-41(17-14-25)24-10-8-23(9-11-24)37-33-30(31(34)43)38-29(32(39-33)36-22-4-2-5-22)27-6-3-7-28-26(27)12-15-35-28/h3,6-12,15,22,25,35H,2,4-5,13-14,16-21H2,1H3,(H2,34,43)(H2,36,37,39)
• InChIKey: KMVJDSGXHHYGQC-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 118.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.75
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(cyclobutylamino)-6-(1H-indol-4-yl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide?

The IUPAC name of 5-(cyclobutylamino)-6-(1H-indol-4-yl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide (CID 168769346) is 5-(cyclobutylamino)-6-(1H-indol-4-yl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide.

What is the SMILES notation for 5-(cyclobutylamino)-6-(1H-indol-4-yl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide?

The canonical SMILES for 5-(cyclobutylamino)-6-(1H-indol-4-yl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide is CN1CCN(C2CCN(c3ccc(Nc4nc(NC5CCC5)c(-c5cccc6[nH]ccc56)nc4C(N)=O)cc3)CC2)CC1.

What is the InChIKey of 5-(cyclobutylamino)-6-(1H-indol-4-yl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide?

The InChIKey is KMVJDSGXHHYGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N9O/c1-40-18-20-42(21-19-40)25-13-16-41(17-14-25)24-10-8-23(9-11-24)37-33-30(31(34)43)38-29(32(39-33)36-22-4-2-5-22)27-6-3-7-28-26(27)12-15-35-28/h3,6-12,15,22,25,35H,2,4-5,13-14,16-21H2,1H3,(H2,34,43)(H2,36,37,39).

What are the key properties of 5-(cyclobutylamino)-6-(1H-indol-4-yl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide?

5-(cyclobutylamino)-6-(1H-indol-4-yl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide has a molecular weight of 579.75 g/mol, XLogP of 4.65, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(cyclobutylamino)-6-(1H-indol-4-yl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazine-2-carboxamide is sourced from PubChem (CID 168769346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).