methyl 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylate

C23H31FN6O2 — CID 66873221

About methyl 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylate

methyl 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylate (PubChem CID 66873221) has the molecular formula C23H31FN6O2 and a molecular weight of 442.54 g/mol. Its IUPAC name is methyl 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylate
• PubChem CID: 66873221
• Molecular Formula: C23H31FN6O2
• Molecular Weight: 442.54 g/mol
• Exact Mass: 442.25
• IUPAC Name: methyl 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylate
• SMILES: COC(=O)C1CCC(Nc2nc(Nc3ccc(N4CCN(C)CC4)c(C)c3)ncc2F)C1
• InChI: InChI=1S/C23H31FN6O2/c1-15-12-17(6-7-20(15)30-10-8-29(2)9-11-30)27-23-25-14-19(24)21(28-23)26-18-5-4-16(13-18)22(31)32-3/h6-7,12,14,16,18H,4-5,8-11,13H2,1-3H3,(H2,25,26,27,28)
• InChIKey: CHVHCVZGQYGFAR-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.54
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylate?

The IUPAC name of methyl 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylate (CID 66873221) is methyl 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylate.

What is the SMILES notation for methyl 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylate?

The canonical SMILES for methyl 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylate is COC(=O)C1CCC(Nc2nc(Nc3ccc(N4CCN(C)CC4)c(C)c3)ncc2F)C1.

What is the InChIKey of methyl 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylate?

The InChIKey is CHVHCVZGQYGFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN6O2/c1-15-12-17(6-7-20(15)30-10-8-29(2)9-11-30)27-23-25-14-19(24)21(28-23)26-18-5-4-16(13-18)22(31)32-3/h6-7,12,14,16,18H,4-5,8-11,13H2,1-3H3,(H2,25,26,27,28).

What are the key properties of methyl 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylate?

methyl 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylate has a molecular weight of 442.54 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 66873221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).