[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]-3-phenylmethoxypropanoate

C37H42FN5O5 — CID 18315835

IUPAC[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]-3-phenylmethoxypropanoate
SMILESCc1c(COC(=O)C(COCc2ccccc2)NC(=O)OC(C)(C)C)nc(Nc2ccc(F)cc2)nc1N1CCc2ccccc2C1C
InChIInChI=1S/C37H42FN5O5/c1-24-31(23-47-34(44)32(41-36(45)48-37(3,4)5)22-46-21-26-11-7-6-8-12-26)40-35(39-29-17-15-28(38)16-18-29)42-33(24)43-20-19-27-13-9-10-14-30(27)25(43)2/h6-18,25,32H,19-23H2,1-5H3,(H,41,45)(H,39,40,42)
InChIKeyKKKDOBAZVMHGMK-UHFFFAOYSA-N
MW655.77 g/mol
LogP6.94
Rot. Bonds11

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]-3-phenylmethoxypropanoate

[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]-3-phenylmethoxypropanoate (PubChem CID 18315835) has the molecular formula C37H42FN5O5 and a molecular weight of 655.77 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]-3-phenylmethoxypropanoate.

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]-3-phenylmethoxypropanoate
PubChem CID18315835
Molecular FormulaC37H42FN5O5
Molecular Weight655.77 g/mol
Exact Mass655.32
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]-3-phenylmethoxypropanoate
SMILESCc1c(COC(=O)C(COCc2ccccc2)NC(=O)OC(C)(C)C)nc(Nc2ccc(F)cc2)nc1N1CCc2ccccc2C1C
InChIInChI=1S/C37H42FN5O5/c1-24-31(23-47-34(44)32(41-36(45)48-37(3,4)5)22-46-21-26-11-7-6-8-12-26)40-35(39-29-17-15-28(38)16-18-29)42-33(24)43-20-19-27-13-9-10-14-30(27)25(43)2/h6-18,25,32H,19-23H2,1-5H3,(H,41,45)(H,39,40,42)
InChIKeyKKKDOBAZVMHGMK-UHFFFAOYSA-N
XLogP6.94
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.77
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [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]-3-phenylmethoxypropanoate with MolForge

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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]-3-phenylmethoxypropanoate?
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]-3-phenylmethoxypropanoate (CID 18315835) 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]-3-phenylmethoxypropanoate.
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]-3-phenylmethoxypropanoate?
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]-3-phenylmethoxypropanoate is Cc1c(COC(=O)C(COCc2ccccc2)NC(=O)OC(C)(C)C)nc(Nc2ccc(F)cc2)nc1N1CCc2ccccc2C1C.
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]-3-phenylmethoxypropanoate?
The InChIKey is KKKDOBAZVMHGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42FN5O5/c1-24-31(23-47-34(44)32(41-36(45)48-37(3,4)5)22-46-21-26-11-7-6-8-12-26)40-35(39-29-17-15-28(38)16-18-29)42-33(24)43-20-19-27-13-9-10-14-30(27)25(43)2/h6-18,25,32H,19-23H2,1-5H3,(H,41,45)(H,39,40,42).
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]-3-phenylmethoxypropanoate?
[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]-3-phenylmethoxypropanoate has a molecular weight of 655.77 g/mol, XLogP of 6.94, 11 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]-3-phenylmethoxypropanoate is sourced from PubChem (CID 18315835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).