[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate

C34H47FN6O2 — CID 71150842

About [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate

[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 71150842) has the molecular formula C34H47FN6O2 and a molecular weight of 590.79 g/mol. Its IUPAC name is [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
• PubChem CID: 71150842
• Molecular Formula: C34H47FN6O2
• Molecular Weight: 590.79 g/mol
• Exact Mass: 590.37
• IUPAC Name: [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
• SMILES: Cc1cc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(=O)O[C@H]3C[C@@H](C)CCC3C(C)C)n2)ccc1N1CCN(C)CC1
• InChI: InChI=1S/C34H47FN6O2/c1-20(2)26-10-6-21(3)16-29(26)43-33(42)30-23-7-8-24(18-23)31(30)38-32-27(35)19-36-34(39-32)37-25-9-11-28(22(4)17-25)41-14-12-40(5)13-15-41/h7-9,11,17,19-21,23-24,26,29-31H,6,10,12-16,18H2,1-5H3,(H2,36,37,38,39)/t21-,23?,24?,26?,29-,30?,31?/m0/s1
• InChIKey: LVTHWGHHFMIUSE-VXTQPKJUSA-N
• XLogP: 6.03
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.79
LogP ≤ 5	6.03
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The IUPAC name of [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 71150842) is [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

What is the SMILES notation for [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The canonical SMILES for [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate is Cc1cc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(=O)O[C@H]3C[C@@H](C)CCC3C(C)C)n2)ccc1N1CCN(C)CC1.

What is the InChIKey of [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The InChIKey is LVTHWGHHFMIUSE-VXTQPKJUSA-N. The full InChI is InChI=1S/C34H47FN6O2/c1-20(2)26-10-6-21(3)16-29(26)43-33(42)30-23-7-8-24(18-23)31(30)38-32-27(35)19-36-34(39-32)37-25-9-11-28(22(4)17-25)41-14-12-40(5)13-15-41/h7-9,11,17,19-21,23-24,26,29-31H,6,10,12-16,18H2,1-5H3,(H2,36,37,38,39)/t21-,23?,24?,26?,29-,30?,31?/m0/s1.

What are the key properties of [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?

[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 590.79 g/mol, XLogP of 6.03, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 71150842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).