3-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-(1H-indol-4-yl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide

C34H42FN9O2 — CID 168769316

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

3-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-(1H-indol-4-yl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide (PubChem CID 168769316) has the molecular formula C34H42FN9O2 and a molecular weight of 627.77 g/mol. Its IUPAC name is 3-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-(1H-indol-4-yl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-(1H-indol-4-yl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide
• PubChem CID: 168769316
• Molecular Formula: C34H42FN9O2
• Molecular Weight: 627.77 g/mol
• Exact Mass: 627.34
• IUPAC Name: 3-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-(1H-indol-4-yl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide
• SMILES: CN1CCN(C2CCN(c3ccc(Nc4nc(NC5CCOCC5)c(-c5cccc6[nH]ccc56)nc4C(N)=O)cc3F)CC2)CC1
• InChI: InChI=1S/C34H42FN9O2/c1-42-15-17-43(18-16-42)24-8-13-44(14-9-24)29-6-5-23(21-27(29)35)39-34-31(32(36)45)40-30(26-3-2-4-28-25(26)7-12-37-28)33(41-34)38-22-10-19-46-20-11-22/h2-7,12,21-22,24,37H,8-11,13-20H2,1H3,(H2,36,45)(H2,38,39,41)
• InChIKey: PWMNDQHKDUAGJO-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 127.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.77
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	4
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-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-(1H-indol-4-yl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide?

The IUPAC name of 3-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-(1H-indol-4-yl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide (CID 168769316) is 3-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-(1H-indol-4-yl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide.

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

The canonical SMILES for 3-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-(1H-indol-4-yl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide is CN1CCN(C2CCN(c3ccc(Nc4nc(NC5CCOCC5)c(-c5cccc6[nH]ccc56)nc4C(N)=O)cc3F)CC2)CC1.

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

The InChIKey is PWMNDQHKDUAGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42FN9O2/c1-42-15-17-43(18-16-42)24-8-13-44(14-9-24)29-6-5-23(21-27(29)35)39-34-31(32(36)45)40-30(26-3-2-4-28-25(26)7-12-37-28)33(41-34)38-22-10-19-46-20-11-22/h2-7,12,21-22,24,37H,8-11,13-20H2,1H3,(H2,36,45)(H2,38,39,41).

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

3-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-(1H-indol-4-yl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide has a molecular weight of 627.77 g/mol, XLogP of 4.41, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-(1H-indol-4-yl)-5-(oxan-4-ylamino)pyrazine-2-carboxamide is sourced from PubChem (CID 168769316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).