tert-butyl 4-[2-[3-[[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]-5-methylphenyl]pyrimidin-5-yl]piperazine-1-carboxylate

C36H37FN6O4 — CID 166135133

About tert-butyl 4-[2-[3-[[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]-5-methylphenyl]pyrimidin-5-yl]piperazine-1-carboxylate

tert-butyl 4-[2-[3-[[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]-5-methylphenyl]pyrimidin-5-yl]piperazine-1-carboxylate (PubChem CID 166135133) has the molecular formula C36H37FN6O4 and a molecular weight of 636.73 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-[[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]-5-methylphenyl]pyrimidin-5-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[3-[[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]-5-methylphenyl]pyrimidin-5-yl]piperazine-1-carboxylate
• PubChem CID: 166135133
• Molecular Formula: C36H37FN6O4
• Molecular Weight: 636.73 g/mol
• Exact Mass: 636.29
• IUPAC Name: tert-butyl 4-[2-[3-[[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]-5-methylphenyl]pyrimidin-5-yl]piperazine-1-carboxylate
• SMILES: Cc1cc(C(=O)N[C@@H](c2cc3ccccc3[nH]2)c2cc(F)ccc2O)cc(-c2ncc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2)c1
• InChI: InChI=1S/C36H37FN6O4/c1-22-15-24(33-38-20-27(21-39-33)42-11-13-43(14-12-42)35(46)47-36(2,3)4)17-25(16-22)34(45)41-32(28-19-26(37)9-10-31(28)44)30-18-23-7-5-6-8-29(23)40-30/h5-10,15-21,32,40,44H,11-14H2,1-4H3,(H,41,45)/t32-/m1/s1
• InChIKey: WLJPFZCPMMCXJZ-JGCGQSQUSA-N
• XLogP: 6.35
• TPSA: 123.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.73
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-[[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]-5-methylphenyl]pyrimidin-5-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[3-[[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]-5-methylphenyl]pyrimidin-5-yl]piperazine-1-carboxylate (CID 166135133) is tert-butyl 4-[2-[3-[[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]-5-methylphenyl]pyrimidin-5-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[3-[[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]-5-methylphenyl]pyrimidin-5-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[3-[[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]-5-methylphenyl]pyrimidin-5-yl]piperazine-1-carboxylate is Cc1cc(C(=O)N[C@@H](c2cc3ccccc3[nH]2)c2cc(F)ccc2O)cc(-c2ncc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2)c1.

What is the InChIKey of tert-butyl 4-[2-[3-[[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]-5-methylphenyl]pyrimidin-5-yl]piperazine-1-carboxylate?

The InChIKey is WLJPFZCPMMCXJZ-JGCGQSQUSA-N. The full InChI is InChI=1S/C36H37FN6O4/c1-22-15-24(33-38-20-27(21-39-33)42-11-13-43(14-12-42)35(46)47-36(2,3)4)17-25(16-22)34(45)41-32(28-19-26(37)9-10-31(28)44)30-18-23-7-5-6-8-29(23)40-30/h5-10,15-21,32,40,44H,11-14H2,1-4H3,(H,41,45)/t32-/m1/s1.

What are the key properties of tert-butyl 4-[2-[3-[[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]-5-methylphenyl]pyrimidin-5-yl]piperazine-1-carboxylate?

tert-butyl 4-[2-[3-[[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]-5-methylphenyl]pyrimidin-5-yl]piperazine-1-carboxylate has a molecular weight of 636.73 g/mol, XLogP of 6.35, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[3-[[(R)-(5-fluoro-2-hydroxyphenyl)-(1H-indol-2-yl)methyl]carbamoyl]-5-methylphenyl]pyrimidin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 166135133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).