[2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate

C37H42FN5O5 — CID 18315651

About [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate

[2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate (PubChem CID 18315651) has the molecular formula C37H42FN5O5 and a molecular weight of 655.77 g/mol. Its IUPAC name is [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate.

Molecular Properties

• Compound Name: [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
• PubChem CID: 18315651
• Molecular Formula: C37H42FN5O5
• Molecular Weight: 655.77 g/mol
• Exact Mass: 655.32
• IUPAC Name: [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
• SMILES: Cc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccc(OC(=O)C(COCc4ccccc4)NC(=O)OC(C)(C)C)cc3C2C)c1C
• InChI: InChI=1S/C37H42FN5O5/c1-23-24(2)39-35(40-29-15-13-28(38)14-16-29)42-33(23)43-19-18-27-12-17-30(20-31(27)25(43)3)47-34(44)32(41-36(45)48-37(4,5)6)22-46-21-26-10-8-7-9-11-26/h7-17,20,25,32H,18-19,21-22H2,1-6H3,(H,41,45)(H,39,40,42)
• InChIKey: QICZORVRNHPOAT-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 114.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.77
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate?

The IUPAC name of [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate (CID 18315651) is [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate.

What is the SMILES notation for [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate?

The canonical SMILES for [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate is Cc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccc(OC(=O)C(COCc4ccccc4)NC(=O)OC(C)(C)C)cc3C2C)c1C.

What is the InChIKey of [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate?

The InChIKey is QICZORVRNHPOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42FN5O5/c1-23-24(2)39-35(40-29-15-13-28(38)14-16-29)42-33(23)43-19-18-27-12-17-30(20-31(27)25(43)3)47-34(44)32(41-36(45)48-37(4,5)6)22-46-21-26-10-8-7-9-11-26/h7-17,20,25,32H,18-19,21-22H2,1-6H3,(H,41,45)(H,39,40,42).

What are the key properties of [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate?

[2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate has a molecular weight of 655.77 g/mol, XLogP of 7.12, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-7-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate is sourced from PubChem (CID 18315651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).