N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide

C30H34F2N8O4S — CID 88542114

About N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide

N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide (PubChem CID 88542114) has the molecular formula C30H34F2N8O4S and a molecular weight of 640.72 g/mol. Its IUPAC name is N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide
• PubChem CID: 88542114
• Molecular Formula: C30H34F2N8O4S
• Molecular Weight: 640.72 g/mol
• Exact Mass: 640.24
• IUPAC Name: N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide
• SMILES: CN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(N(S)C(=O)NC(=O)Cc5ccc(F)cc5)cc4F)ncn3)CC2)CC1
• InChI: InChI=1S/C30H34F2N8O4S/c1-37-12-14-38(15-13-37)22-8-10-39(11-9-22)29(42)35-26-18-28(34-19-33-26)44-25-7-6-23(17-24(25)32)40(45)30(43)36-27(41)16-20-2-4-21(31)5-3-20/h2-7,17-19,22,45H,8-16H2,1H3,(H,36,41,43)(H,33,34,35,42)
• InChIKey: NOLVQYHGUVARPN-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 123.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.72
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide?

The IUPAC name of N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide (CID 88542114) is N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide?

The canonical SMILES for N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide is CN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(N(S)C(=O)NC(=O)Cc5ccc(F)cc5)cc4F)ncn3)CC2)CC1.

What is the InChIKey of N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide?

The InChIKey is NOLVQYHGUVARPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N8O4S/c1-37-12-14-38(15-13-37)22-8-10-39(11-9-22)29(42)35-26-18-28(34-19-33-26)44-25-7-6-23(17-24(25)32)40(45)30(43)36-27(41)16-20-2-4-21(31)5-3-20/h2-7,17-19,22,45H,8-16H2,1H3,(H,36,41,43)(H,33,34,35,42).

What are the key properties of N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide?

N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide has a molecular weight of 640.72 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 88542114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).