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

C31H32FN5O2 — CID 54479847

IUPAC[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl (2S)-2-amino-3-phenylpropanoate
SMILESCc1c(COC(=O)[C@@H](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)/t21?,27-/m0/s1
InChIKeyXOFRRCLMKZCDIZ-YQAGWJQESA-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 (2S)-2-amino-3-phenylpropanoate

[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl (2S)-2-amino-3-phenylpropanoate (PubChem CID 54479847) 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 (2S)-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 (2S)-2-amino-3-phenylpropanoate
PubChem CID54479847
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 (2S)-2-amino-3-phenylpropanoate
SMILESCc1c(COC(=O)[C@@H](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)/t21?,27-/m0/s1
InChIKeyXOFRRCLMKZCDIZ-YQAGWJQESA-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

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

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Related Compounds

2,4-Diaminopyrimidine-based antagonist, 13n
CID 11751384
2-(3-{6-[(Isochroman-1-ylmethyl)-amino]-2-methoxy-pyrimidin-4-yl}-phenyl)-2-methyl-propionic acid
CID 53321438
ethyl 4-[[2-[(3-fluorophenyl)methyl]-4-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]benzoate
CID 46126702
N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-2-(2-fluorophenyl)acetamide
CID 11259629
[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-phenylmethoxyacetate
CID 17899292
[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-thiophen-2-ylacetate
CID 17899295
[[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]-phenylmethoxymethyl] acetate
CID 17899296
[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
[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 3-cyanobenzoate
CID 18315634
[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-phenylpropanoate
CID 18315643
[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 4-propylbenzoate
CID 18315645
[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl propanoate
CID 18315655

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 (2S)-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 (2S)-2-amino-3-phenylpropanoate (CID 54479847) is [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl (2S)-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 (2S)-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 (2S)-2-amino-3-phenylpropanoate is Cc1c(COC(=O)[C@@H](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 (2S)-2-amino-3-phenylpropanoate?
The InChIKey is XOFRRCLMKZCDIZ-YQAGWJQESA-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)/t21?,27-/m0/s1.
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 (2S)-2-amino-3-phenylpropanoate?
[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl (2S)-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 (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 54479847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).