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

C30H41N9O3S — CID 168769029

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

3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1,2-thiazol-5-yl)pyrazine-2-carboxamide (PubChem CID 168769029) has the molecular formula C30H41N9O3S and a molecular weight of 607.79 g/mol. Its IUPAC name is 3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1,2-thiazol-5-yl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1,2-thiazol-5-yl)pyrazine-2-carboxamide
• PubChem CID: 168769029
• Molecular Formula: C30H41N9O3S
• Molecular Weight: 607.79 g/mol
• Exact Mass: 607.31
• IUPAC Name: 3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1,2-thiazol-5-yl)pyrazine-2-carboxamide
• SMILES: COc1cc(Nc2nc(NC3CCOCC3)c(-c3ccns3)nc2C(N)=O)ccc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C30H41N9O3S/c1-37-13-15-38(16-14-37)22-6-11-39(12-7-22)23-4-3-21(19-24(23)41-2)34-30-27(28(31)40)35-26(25-5-10-32-43-25)29(36-30)33-20-8-17-42-18-9-20/h3-5,10,19-20,22H,6-9,11-18H2,1-2H3,(H2,31,40)(H2,33,34,36)
• InChIKey: GSAQJLKMZQPEAU-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 134.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.79
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1,2-thiazol-5-yl)pyrazine-2-carboxamide?

The IUPAC name of 3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1,2-thiazol-5-yl)pyrazine-2-carboxamide (CID 168769029) is 3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1,2-thiazol-5-yl)pyrazine-2-carboxamide.

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

The canonical SMILES for 3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1,2-thiazol-5-yl)pyrazine-2-carboxamide is COc1cc(Nc2nc(NC3CCOCC3)c(-c3ccns3)nc2C(N)=O)ccc1N1CCC(N2CCN(C)CC2)CC1.

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

The InChIKey is GSAQJLKMZQPEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N9O3S/c1-37-13-15-38(16-14-37)22-6-11-39(12-7-22)23-4-3-21(19-24(23)41-2)34-30-27(28(31)40)35-26(25-5-10-32-43-25)29(36-30)33-20-8-17-42-18-9-20/h3-5,10,19-20,22H,6-9,11-18H2,1-2H3,(H2,31,40)(H2,33,34,36).

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

3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1,2-thiazol-5-yl)pyrazine-2-carboxamide has a molecular weight of 607.79 g/mol, XLogP of 3.26, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)-6-(1,2-thiazol-5-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 168769029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).