tert-butyl 4-[1-[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]ethyl]piperazine-1-carboxylate

C37H45FN6O4 — CID 77151662

About tert-butyl 4-[1-[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[1-[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]ethyl]piperazine-1-carboxylate (PubChem CID 77151662) has the molecular formula C37H45FN6O4 and a molecular weight of 656.80 g/mol. Its IUPAC name is tert-butyl 4-[1-[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]ethyl]piperazine-1-carboxylate
• PubChem CID: 77151662
• Molecular Formula: C37H45FN6O4
• Molecular Weight: 656.80 g/mol
• Exact Mass: 656.35
• IUPAC Name: tert-butyl 4-[1-[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]ethyl]piperazine-1-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3cc(C(C)N4CCN(C(=O)OC(C)(C)C)CC4)cnc3F)nc(C)n2)cc1
• InChI: InChI=1S/C37H45FN6O4/c1-25(42-16-18-43(19-17-42)36(45)48-37(3,4)5)29-20-32(35(38)39-22-29)33-21-34(41-26(2)40-33)44(23-27-8-12-30(46-6)13-9-27)24-28-10-14-31(47-7)15-11-28/h8-15,20-22,25H,16-19,23-24H2,1-7H3
• InChIKey: OEFASDAKKOZWHF-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 93.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.80
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]ethyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]ethyl]piperazine-1-carboxylate (CID 77151662) is tert-butyl 4-[1-[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]ethyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]ethyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]ethyl]piperazine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3cc(C(C)N4CCN(C(=O)OC(C)(C)C)CC4)cnc3F)nc(C)n2)cc1.

What is the InChIKey of tert-butyl 4-[1-[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]ethyl]piperazine-1-carboxylate?

The InChIKey is OEFASDAKKOZWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45FN6O4/c1-25(42-16-18-43(19-17-42)36(45)48-37(3,4)5)29-20-32(35(38)39-22-29)33-21-34(41-26(2)40-33)44(23-27-8-12-30(46-6)13-9-27)24-28-10-14-31(47-7)15-11-28/h8-15,20-22,25H,16-19,23-24H2,1-7H3.

What are the key properties of tert-butyl 4-[1-[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]ethyl]piperazine-1-carboxylate?

tert-butyl 4-[1-[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]ethyl]piperazine-1-carboxylate has a molecular weight of 656.80 g/mol, XLogP of 6.82, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 77151662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).