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

C34H43N9O3 — CID 168769587

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

6-(2-isocyano-3-methoxyphenyl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide (PubChem CID 168769587) has the molecular formula C34H43N9O3 and a molecular weight of 625.78 g/mol. Its IUPAC name is 6-(2-isocyano-3-methoxyphenyl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(2-isocyano-3-methoxyphenyl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
• PubChem CID: 168769587
• Molecular Formula: C34H43N9O3
• Molecular Weight: 625.78 g/mol
• Exact Mass: 625.35
• IUPAC Name: 6-(2-isocyano-3-methoxyphenyl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
• SMILES: [C-]#[N+]c1c(OC)cccc1-c1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2)nc1NC1CCOCC1
• InChI: InChI=1S/C34H43N9O3/c1-36-29-27(5-4-6-28(29)45-3)30-33(38-24-13-21-46-22-14-24)40-34(31(39-30)32(35)44)37-23-7-9-25(10-8-23)42-15-11-26(12-16-42)43-19-17-41(2)18-20-43/h4-10,24,26H,11-22H2,2-3H3,(H2,35,44)(H2,37,38,40)
• InChIKey: RHMDHKFWTXMDRJ-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 125.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.78
LogP ≤ 5	4.35
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'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-(2-isocyano-3-methoxyphenyl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide (CID 168769587) is 6-(2-isocyano-3-methoxyphenyl)-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-(2-isocyano-3-methoxyphenyl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide?

The canonical SMILES for 6-(2-isocyano-3-methoxyphenyl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide is [C-]#[N+]c1c(OC)cccc1-c1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2)nc1NC1CCOCC1.

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

The InChIKey is RHMDHKFWTXMDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N9O3/c1-36-29-27(5-4-6-28(29)45-3)30-33(38-24-13-21-46-22-14-24)40-34(31(39-30)32(35)44)37-23-7-9-25(10-8-23)42-15-11-26(12-16-42)43-19-17-41(2)18-20-43/h4-10,24,26H,11-22H2,2-3H3,(H2,35,44)(H2,37,38,40).

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

6-(2-isocyano-3-methoxyphenyl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide has a molecular weight of 625.78 g/mol, XLogP of 4.35, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-isocyano-3-methoxyphenyl)-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 168769587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).