3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide

C32H43N9O2 — CID 168769580

About 3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide

3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide (PubChem CID 168769580) has the molecular formula C32H43N9O2 and a molecular weight of 585.76 g/mol. Its IUPAC name is 3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide
• PubChem CID: 168769580
• Molecular Formula: C32H43N9O2
• Molecular Weight: 585.76 g/mol
• Exact Mass: 585.35
• IUPAC Name: 3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide
• SMILES: Cc1cc(Nc2nc(NC3CCOCC3)c(-c3ccccn3)nc2C(N)=O)ccc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C32H43N9O2/c1-22-21-24(6-7-27(22)41-13-8-25(9-14-41)40-17-15-39(2)16-18-40)36-32-29(30(33)42)37-28(26-5-3-4-12-34-26)31(38-32)35-23-10-19-43-20-11-23/h3-7,12,21,23,25H,8-11,13-20H2,1-2H3,(H2,33,42)(H2,35,36,38)
• InChIKey: XLNJYHFMMJOMCM-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 124.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.76
LogP ≤ 5	3.50
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 3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide?

The IUPAC name of 3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide (CID 168769580) is 3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide.

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

The canonical SMILES for 3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide is Cc1cc(Nc2nc(NC3CCOCC3)c(-c3ccccn3)nc2C(N)=O)ccc1N1CCC(N2CCN(C)CC2)CC1.

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

The InChIKey is XLNJYHFMMJOMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N9O2/c1-22-21-24(6-7-27(22)41-13-8-25(9-14-41)40-17-15-39(2)16-18-40)36-32-29(30(33)42)37-28(26-5-3-4-12-34-26)31(38-32)35-23-10-19-43-20-11-23/h3-7,12,21,23,25H,8-11,13-20H2,1-2H3,(H2,33,42)(H2,35,36,38).

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

3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide has a molecular weight of 585.76 g/mol, XLogP of 3.50, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide is sourced from PubChem (CID 168769580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).