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

C33H43N9O2 — CID 168769034

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

3-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide (PubChem CID 168769034) has the molecular formula C33H43N9O2 and a molecular weight of 597.77 g/mol. Its IUPAC name is 3-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide
• PubChem CID: 168769034
• Molecular Formula: C33H43N9O2
• Molecular Weight: 597.77 g/mol
• Exact Mass: 597.35
• IUPAC Name: 3-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide
• SMILES: NC(=O)c1nc(-c2ccccn2)c(NC2CCOCC2)nc1Nc1ccc(N2CCC(N3CCN(C4CC4)CC3)CC2)cc1
• InChI: InChI=1S/C33H43N9O2/c34-31(43)30-33(39-32(37-24-12-21-44-22-13-24)29(38-30)28-3-1-2-14-35-28)36-23-4-6-25(7-5-23)40-15-10-27(11-16-40)42-19-17-41(18-20-42)26-8-9-26/h1-7,14,24,26-27H,8-13,15-22H2,(H2,34,43)(H2,36,37,39)
• InChIKey: LGCVEBXGYNWEOA-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 124.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.77
LogP ≤ 5	3.72
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-cyclopropylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide?

The IUPAC name of 3-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide (CID 168769034) is 3-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide.

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

The canonical SMILES for 3-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide is NC(=O)c1nc(-c2ccccn2)c(NC2CCOCC2)nc1Nc1ccc(N2CCC(N3CCN(C4CC4)CC3)CC2)cc1.

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

The InChIKey is LGCVEBXGYNWEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N9O2/c34-31(43)30-33(39-32(37-24-12-21-44-22-13-24)29(38-30)28-3-1-2-14-35-28)36-23-4-6-25(7-5-23)40-15-10-27(11-16-40)42-19-17-41(18-20-42)26-8-9-26/h1-7,14,24,26-27H,8-13,15-22H2,(H2,34,43)(H2,36,37,39).

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

3-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide has a molecular weight of 597.77 g/mol, XLogP of 3.72, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-pyridin-2-ylpyrazine-2-carboxamide is sourced from PubChem (CID 168769034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).