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

C38H42FN5O6 — CID 22951065

IUPAC4-O-benzyl 1-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCc1c(COC(=O)[C@H](CC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)nc(Nc2ccc(F)cc2)nc1N1CCc2ccccc2C1C
InChIInChI=1S/C38H42FN5O6/c1-24-32(23-49-35(46)31(42-37(47)50-38(3,4)5)21-33(45)48-22-26-11-7-6-8-12-26)41-36(40-29-17-15-28(39)16-18-29)43-34(24)44-20-19-27-13-9-10-14-30(27)25(44)2/h6-18,25,31H,19-23H2,1-5H3,(H,42,47)(H,40,41,43)/t25?,31-/m0/s1
InChIKeyYKIDNMMJBADPAR-KHTLXAHUSA-N
MW683.78 g/mol
LogP6.86
Rot. Bonds11

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

4-O-benzyl 1-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (PubChem CID 22951065) has the molecular formula C38H42FN5O6 and a molecular weight of 683.78 g/mol. Its IUPAC name is 4-O-benzyl 1-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.

Molecular Properties

Compound Name4-O-benzyl 1-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
PubChem CID22951065
Molecular FormulaC38H42FN5O6
Molecular Weight683.78 g/mol
Exact Mass683.31
IUPAC Name4-O-benzyl 1-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
SMILESCc1c(COC(=O)[C@H](CC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)nc(Nc2ccc(F)cc2)nc1N1CCc2ccccc2C1C
InChIInChI=1S/C38H42FN5O6/c1-24-32(23-49-35(46)31(42-37(47)50-38(3,4)5)21-33(45)48-22-26-11-7-6-8-12-26)41-36(40-29-17-15-28(39)16-18-29)43-34(24)44-20-19-27-13-9-10-14-30(27)25(44)2/h6-18,25,31H,19-23H2,1-5H3,(H,42,47)(H,40,41,43)/t25?,31-/m0/s1
InChIKeyYKIDNMMJBADPAR-KHTLXAHUSA-N
XLogP6.86
TPSA131.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.78
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 4-O-benzyl 1-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The IUPAC name of 4-O-benzyl 1-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate (CID 22951065) is 4-O-benzyl 1-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate.
What is the SMILES notation for 4-O-benzyl 1-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The canonical SMILES for 4-O-benzyl 1-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is Cc1c(COC(=O)[C@H](CC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)nc(Nc2ccc(F)cc2)nc1N1CCc2ccccc2C1C.
What is the InChIKey of 4-O-benzyl 1-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
The InChIKey is YKIDNMMJBADPAR-KHTLXAHUSA-N. The full InChI is InChI=1S/C38H42FN5O6/c1-24-32(23-49-35(46)31(42-37(47)50-38(3,4)5)21-33(45)48-22-26-11-7-6-8-12-26)41-36(40-29-17-15-28(39)16-18-29)43-34(24)44-20-19-27-13-9-10-14-30(27)25(44)2/h6-18,25,31H,19-23H2,1-5H3,(H,42,47)(H,40,41,43)/t25?,31-/m0/s1.
What are the key properties of 4-O-benzyl 1-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate?
4-O-benzyl 1-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate has a molecular weight of 683.78 g/mol, XLogP of 6.86, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate is sourced from PubChem (CID 22951065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).