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

C32H40FN5O4S — CID 18315668

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

[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate (PubChem CID 18315668) has the molecular formula C32H40FN5O4S and a molecular weight of 609.77 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate.

Molecular Properties

• Compound Name: [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
• PubChem CID: 18315668
• Molecular Formula: C32H40FN5O4S
• Molecular Weight: 609.77 g/mol
• Exact Mass: 609.28
• IUPAC Name: [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
• SMILES: CSCCC(NC(=O)OC(C)(C)C)C(=O)OCc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccccc3C2C)c1C
• InChI: InChI=1S/C32H40FN5O4S/c1-20-27(19-41-29(39)26(16-18-43-6)36-31(40)42-32(3,4)5)35-30(34-24-13-11-23(33)12-14-24)37-28(20)38-17-15-22-9-7-8-10-25(22)21(38)2/h7-14,21,26H,15-19H2,1-6H3,(H,36,40)(H,34,35,37)
• InChIKey: AJOJUSZXEMIXAK-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.77
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate (CID 18315668) is [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate.

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

The canonical SMILES for [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)OC(C)(C)C)C(=O)OCc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccccc3C2C)c1C.

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

The InChIKey is AJOJUSZXEMIXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN5O4S/c1-20-27(19-41-29(39)26(16-18-43-6)36-31(40)42-32(3,4)5)35-30(34-24-13-11-23(33)12-14-24)37-28(20)38-17-15-22-9-7-8-10-25(22)21(38)2/h7-14,21,26H,15-19H2,1-6H3,(H,36,40)(H,34,35,37).

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

[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate has a molecular weight of 609.77 g/mol, XLogP of 6.48, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 18315668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).