[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-amino-3-phenylpropanoate

C31H32FN5O2 — CID 18315620

IUPAC[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-amino-3-phenylpropanoate
SMILESCc1c(COC(=O)C(N)Cc2ccccc2)nc(Nc2ccc(F)cc2)nc1N1CCc2ccccc2C1C
InChIInChI=1S/C31H32FN5O2/c1-20-28(19-39-30(38)27(33)18-22-8-4-3-5-9-22)35-31(34-25-14-12-24(32)13-15-25)36-29(20)37-17-16-23-10-6-7-11-26(23)21(37)2/h3-15,21,27H,16-19,33H2,1-2H3,(H,34,35,36)
InChIKeyXOFRRCLMKZCDIZ-UHFFFAOYSA-N
MW525.63 g/mol
LogP5.40
Rot. Bonds8

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

[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-amino-3-phenylpropanoate (PubChem CID 18315620) has the molecular formula C31H32FN5O2 and a molecular weight of 525.63 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-amino-3-phenylpropanoate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-amino-3-phenylpropanoate
PubChem CID18315620
Molecular FormulaC31H32FN5O2
Molecular Weight525.63 g/mol
Exact Mass525.25
IUPAC Name[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-amino-3-phenylpropanoate
SMILESCc1c(COC(=O)C(N)Cc2ccccc2)nc(Nc2ccc(F)cc2)nc1N1CCc2ccccc2C1C
InChIInChI=1S/C31H32FN5O2/c1-20-28(19-39-30(38)27(33)18-22-8-4-3-5-9-22)35-31(34-25-14-12-24(32)13-15-25)36-29(20)37-17-16-23-10-6-7-11-26(23)21(37)2/h3-15,21,27H,16-19,33H2,1-2H3,(H,34,35,36)
InChIKeyXOFRRCLMKZCDIZ-UHFFFAOYSA-N
XLogP5.40
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.63
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-amino-3-phenylpropanoate?
The IUPAC name of [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-amino-3-phenylpropanoate (CID 18315620) is [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-amino-3-phenylpropanoate.
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-amino-3-phenylpropanoate?
The canonical SMILES for [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-amino-3-phenylpropanoate is Cc1c(COC(=O)C(N)Cc2ccccc2)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-amino-3-phenylpropanoate?
The InChIKey is XOFRRCLMKZCDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O2/c1-20-28(19-39-30(38)27(33)18-22-8-4-3-5-9-22)35-31(34-25-14-12-24(32)13-15-25)36-29(20)37-17-16-23-10-6-7-11-26(23)21(37)2/h3-15,21,27H,16-19,33H2,1-2H3,(H,34,35,36).
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-amino-3-phenylpropanoate?
[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-amino-3-phenylpropanoate has a molecular weight of 525.63 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-amino-3-phenylpropanoate is sourced from PubChem (CID 18315620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).