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

C27H34N8O2 — CID 168769189

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

3-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(oxan-4-ylamino)-6-pyridin-4-ylpyrazine-2-carboxamide (PubChem CID 168769189) has the molecular formula C27H34N8O2 and a molecular weight of 502.62 g/mol. Its IUPAC name is 3-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(oxan-4-ylamino)-6-pyridin-4-ylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(oxan-4-ylamino)-6-pyridin-4-ylpyrazine-2-carboxamide
• PubChem CID: 168769189
• Molecular Formula: C27H34N8O2
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.28
• IUPAC Name: 3-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(oxan-4-ylamino)-6-pyridin-4-ylpyrazine-2-carboxamide
• SMILES: Cc1cc(Nc2nc(NC3CCOCC3)c(-c3ccncc3)nc2C(N)=O)ccc1N1CCN(C)CC1
• InChI: InChI=1S/C27H34N8O2/c1-18-17-21(3-4-22(18)35-13-11-34(2)12-14-35)31-27-24(25(28)36)32-23(19-5-9-29-10-6-19)26(33-27)30-20-7-15-37-16-8-20/h3-6,9-10,17,20H,7-8,11-16H2,1-2H3,(H2,28,36)(H2,30,31,33)
• InChIKey: CPCMZGZDFCANMV-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 121.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-methylpiperazin-1-yl)anilino]-5-(oxan-4-ylamino)-6-pyridin-4-ylpyrazine-2-carboxamide?

The IUPAC name of 3-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(oxan-4-ylamino)-6-pyridin-4-ylpyrazine-2-carboxamide (CID 168769189) is 3-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(oxan-4-ylamino)-6-pyridin-4-ylpyrazine-2-carboxamide.

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

The canonical SMILES for 3-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(oxan-4-ylamino)-6-pyridin-4-ylpyrazine-2-carboxamide is Cc1cc(Nc2nc(NC3CCOCC3)c(-c3ccncc3)nc2C(N)=O)ccc1N1CCN(C)CC1.

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

The InChIKey is CPCMZGZDFCANMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O2/c1-18-17-21(3-4-22(18)35-13-11-34(2)12-14-35)31-27-24(25(28)36)32-23(19-5-9-29-10-6-19)26(33-27)30-20-7-15-37-16-8-20/h3-6,9-10,17,20H,7-8,11-16H2,1-2H3,(H2,28,36)(H2,30,31,33).

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

3-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(oxan-4-ylamino)-6-pyridin-4-ylpyrazine-2-carboxamide has a molecular weight of 502.62 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-5-(oxan-4-ylamino)-6-pyridin-4-ylpyrazine-2-carboxamide is sourced from PubChem (CID 168769189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).