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

C23H31FN6O2 — CID 59381783

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

trans-methyl (1S,2S)-2-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylate (PubChem CID 59381783) has the molecular formula C23H31FN6O2 and a molecular weight of 442.54 g/mol. Its IUPAC name is trans-methyl (1S,2S)-2-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: trans-methyl (1S,2S)-2-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylate
• PubChem CID: 59381783
• Molecular Formula: C23H31FN6O2
• Molecular Weight: 442.54 g/mol
• Exact Mass: 442.25
• IUPAC Name: trans-methyl (1S,2S)-2-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylate
• SMILES: COC(=O)[C@H]1CCC[C@@H]1Nc1nc(Nc2ccc(N3CCN(C)CC3)c(C)c2)ncc1F
• InChI: InChI=1S/C23H31FN6O2/c1-15-13-16(7-8-20(15)30-11-9-29(2)10-12-30)26-23-25-14-18(24)21(28-23)27-19-6-4-5-17(19)22(31)32-3/h7-8,13-14,17,19H,4-6,9-12H2,1-3H3,(H2,25,26,27,28)/t17-,19-/m0/s1
• InChIKey: YNWMYIJRUIEDTK-HKUYNNGSSA-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 trans-methyl (1S,2S)-2-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylate?

The IUPAC name of trans-methyl (1S,2S)-2-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylate (CID 59381783) is trans-methyl (1S,2S)-2-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylate.

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

The canonical SMILES for trans-methyl (1S,2S)-2-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylate is COC(=O)[C@H]1CCC[C@@H]1Nc1nc(Nc2ccc(N3CCN(C)CC3)c(C)c2)ncc1F.

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

The InChIKey is YNWMYIJRUIEDTK-HKUYNNGSSA-N. The full InChI is InChI=1S/C23H31FN6O2/c1-15-13-16(7-8-20(15)30-11-9-29(2)10-12-30)26-23-25-14-18(24)21(28-23)27-19-6-4-5-17(19)22(31)32-3/h7-8,13-14,17,19H,4-6,9-12H2,1-3H3,(H2,25,26,27,28)/t17-,19-/m0/s1.

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

trans-methyl (1S,2S)-2-[[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 trans-methyl (1S,2S)-2-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 59381783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).