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

C32H43N9O2 — CID 168769443

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

3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-(3-methyl-4-pyridinyl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide (PubChem CID 168769443) has the molecular formula C32H43N9O2 and a molecular weight of 585.76 g/mol. Its IUPAC name is 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-(3-methyl-4-pyridinyl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-(3-methyl-4-pyridinyl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide
• PubChem CID: 168769443
• Molecular Formula: C32H43N9O2
• Molecular Weight: 585.76 g/mol
• Exact Mass: 585.35
• IUPAC Name: 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-(3-methyl-4-pyridinyl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide
• SMILES: Cc1cnccc1-c1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2)nc1NC1CCOCC1
• InChI: InChI=1S/C32H43N9O2/c1-22-21-34-12-7-27(22)28-31(36-24-10-19-43-20-11-24)38-32(29(37-28)30(33)42)35-23-3-5-25(6-4-23)40-13-8-26(9-14-40)41-17-15-39(2)16-18-41/h3-7,12,21,24,26H,8-11,13-20H2,1-2H3,(H2,33,42)(H2,35,36,38)
• InChIKey: HDLXBNYSLLSERJ-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-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-(3-methyl-4-pyridinyl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide?

The IUPAC name of 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-(3-methyl-4-pyridinyl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide (CID 168769443) is 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-(3-methyl-4-pyridinyl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide.

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

The canonical SMILES for 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-(3-methyl-4-pyridinyl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide is Cc1cnccc1-c1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2)nc1NC1CCOCC1.

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

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

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

3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-(3-methyl-4-pyridinyl)-5-(oxan-4-ylamino)pyrazine-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-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-(3-methyl-4-pyridinyl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 168769443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).