1-O-tert-butyl 2-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate

C32H38FN5O4 — CID 57119435

About 1-O-tert-butyl 2-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 57119435) has the molecular formula C32H38FN5O4 and a molecular weight of 575.69 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate
• PubChem CID: 57119435
• Molecular Formula: C32H38FN5O4
• Molecular Weight: 575.69 g/mol
• Exact Mass: 575.29
• IUPAC Name: 1-O-tert-butyl 2-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate
• SMILES: Cc1c(COC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)nc(Nc2ccc(F)cc2)nc1N1CCc2ccccc2C1C
• InChI: InChI=1S/C32H38FN5O4/c1-20-26(19-41-29(39)27-11-8-17-38(27)31(40)42-32(3,4)5)35-30(34-24-14-12-23(33)13-15-24)36-28(20)37-18-16-22-9-6-7-10-25(22)21(37)2/h6-7,9-10,12-15,21,27H,8,11,16-19H2,1-5H3,(H,34,35,36)/t21?,27-/m0/s1
• InChIKey: QOIZJDQVVKSHIV-YQAGWJQESA-N
• XLogP: 6.23
• TPSA: 96.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.69
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate (CID 57119435) is 1-O-tert-butyl 2-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate is Cc1c(COC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)nc(Nc2ccc(F)cc2)nc1N1CCc2ccccc2C1C.

What is the InChIKey of 1-O-tert-butyl 2-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate?

The InChIKey is QOIZJDQVVKSHIV-YQAGWJQESA-N. The full InChI is InChI=1S/C32H38FN5O4/c1-20-26(19-41-29(39)27-11-8-17-38(27)31(40)42-32(3,4)5)35-30(34-24-14-12-23(33)13-15-24)36-28(20)37-18-16-22-9-6-7-10-25(22)21(37)2/h6-7,9-10,12-15,21,27H,8,11,16-19H2,1-5H3,(H,34,35,36)/t21?,27-/m0/s1.

What are the key properties of 1-O-tert-butyl 2-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 575.69 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 57119435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).