5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine

C36H34F2N4O — CID 159477432

About 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine

5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine (PubChem CID 159477432) has the molecular formula C36H34F2N4O and a molecular weight of 576.69 g/mol. Its IUPAC name is 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine.

Molecular Properties

• Compound Name: 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine
• PubChem CID: 159477432
• Molecular Formula: C36H34F2N4O
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.27
• IUPAC Name: 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine
• SMILES: [C-]#[N+]C1(c2ccccc2)CCN(c2nc(C)c(-c3ccc(F)c(COc4ccc5c(c4)C[C@H]4[C@H](C)[C@@H]54)c3F)c(C)n2)CC1
• InChI: InChI=1S/C36H34F2N4O/c1-21-29-19-24-18-26(10-11-27(24)32(21)29)43-20-30-31(37)13-12-28(34(30)38)33-22(2)40-35(41-23(33)3)42-16-14-36(39-4,15-17-42)25-8-6-5-7-9-25/h5-13,18,21,29,32H,14-17,19-20H2,1-3H3/t21-,29-,32-/m0/s1
• InChIKey: MSAAATCVGUVTGB-PKPTWXCBSA-N
• XLogP: 7.94
• TPSA: 42.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine?

The IUPAC name of 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine (CID 159477432) is 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine.

What is the SMILES notation for 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine?

The canonical SMILES for 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine is [C-]#[N+]C1(c2ccccc2)CCN(c2nc(C)c(-c3ccc(F)c(COc4ccc5c(c4)C[C@H]4[C@H](C)[C@@H]54)c3F)c(C)n2)CC1.

What is the InChIKey of 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine?

The InChIKey is MSAAATCVGUVTGB-PKPTWXCBSA-N. The full InChI is InChI=1S/C36H34F2N4O/c1-21-29-19-24-18-26(10-11-27(24)32(21)29)43-20-30-31(37)13-12-28(34(30)38)33-22(2)40-35(41-23(33)3)42-16-14-36(39-4,15-17-42)25-8-6-5-7-9-25/h5-13,18,21,29,32H,14-17,19-20H2,1-3H3/t21-,29-,32-/m0/s1.

What are the key properties of 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine?

5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine has a molecular weight of 576.69 g/mol, XLogP of 7.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2,4-difluorophenyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-4,6-dimethylpyrimidine is sourced from PubChem (CID 159477432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).