6-(4-cyanophenyl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide

C33H41N9O2 — CID 168769280

About 6-(4-cyanophenyl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide

6-(4-cyanophenyl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide (PubChem CID 168769280) has the molecular formula C33H41N9O2 and a molecular weight of 595.75 g/mol. Its IUPAC name is 6-(4-cyanophenyl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(4-cyanophenyl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
• PubChem CID: 168769280
• Molecular Formula: C33H41N9O2
• Molecular Weight: 595.75 g/mol
• Exact Mass: 595.34
• IUPAC Name: 6-(4-cyanophenyl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
• SMILES: CN1CCN(C2CCN(c3ccc(Nc4nc(NC5CCOCC5)c(-c5ccc(C#N)cc5)nc4C(N)=O)cc3)CC2)CC1
• InChI: InChI=1S/C33H41N9O2/c1-40-16-18-42(19-17-40)28-10-14-41(15-11-28)27-8-6-25(7-9-27)36-33-30(31(35)43)38-29(24-4-2-23(22-34)3-5-24)32(39-33)37-26-12-20-44-21-13-26/h2-9,26,28H,10-21H2,1H3,(H2,35,43)(H2,36,37,39)
• InChIKey: LSVOTGLNDIYSGN-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 135.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.75
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-(4-cyanophenyl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide (CID 168769280) is 6-(4-cyanophenyl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide.

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

The canonical SMILES for 6-(4-cyanophenyl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide is CN1CCN(C2CCN(c3ccc(Nc4nc(NC5CCOCC5)c(-c5ccc(C#N)cc5)nc4C(N)=O)cc3)CC2)CC1.

What is the InChIKey of 6-(4-cyanophenyl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide?

The InChIKey is LSVOTGLNDIYSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N9O2/c1-40-16-18-42(19-17-40)28-10-14-41(15-11-28)27-8-6-25(7-9-27)36-33-30(31(35)43)38-29(24-4-2-23(22-34)3-5-24)32(39-33)37-26-12-20-44-21-13-26/h2-9,26,28H,10-21H2,1H3,(H2,35,43)(H2,36,37,39).

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

6-(4-cyanophenyl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide has a molecular weight of 595.75 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-cyanophenyl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 168769280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).