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

C38H47FN6O4 — CID 123389843

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

tert-butyl (3S)-4-[2-[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate (PubChem CID 123389843) has the molecular formula C38H47FN6O4 and a molecular weight of 670.83 g/mol. Its IUPAC name is tert-butyl (3S)-4-[2-[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[2-[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 123389843
• Molecular Formula: C38H47FN6O4
• Molecular Weight: 670.83 g/mol
• Exact Mass: 670.36
• IUPAC Name: tert-butyl (3S)-4-[2-[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3cc(CCN4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)cnc3F)nc(C)n2)cc1
• InChI: InChI=1S/C38H47FN6O4/c1-26-23-44(37(46)49-38(3,4)5)19-18-43(26)17-16-30-20-33(36(39)40-22-30)34-21-35(42-27(2)41-34)45(24-28-8-12-31(47-6)13-9-28)25-29-10-14-32(48-7)15-11-29/h8-15,20-22,26H,16-19,23-25H2,1-7H3/t26-/m0/s1
• InChIKey: VHSJJEHGSVZJEV-SANMLTNESA-N
• XLogP: 6.69
• TPSA: 93.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.83
LogP ≤ 5	6.69
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 (3S)-4-[2-[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-4-[2-[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate (CID 123389843) is tert-butyl (3S)-4-[2-[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3S)-4-[2-[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(-c3cc(CCN4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)cnc3F)nc(C)n2)cc1.

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

The InChIKey is VHSJJEHGSVZJEV-SANMLTNESA-N. The full InChI is InChI=1S/C38H47FN6O4/c1-26-23-44(37(46)49-38(3,4)5)19-18-43(26)17-16-30-20-33(36(39)40-22-30)34-21-35(42-27(2)41-34)45(24-28-8-12-31(47-6)13-9-28)25-29-10-14-32(48-7)15-11-29/h8-15,20-22,26H,16-19,23-25H2,1-7H3/t26-/m0/s1.

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

tert-butyl (3S)-4-[2-[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 670.83 g/mol, XLogP of 6.69, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[2-[5-[6-[bis[(4-methoxyphenyl)methyl]amino]-2-methylpyrimidin-4-yl]-6-fluoro-3-pyridinyl]ethyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 123389843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).