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

C30H26FN5O2 — CID 18315634

IUPAC[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 3-cyanobenzoate
SMILESCc1c(COC(=O)c2cccc(C#N)c2)nc(Nc2ccc(F)cc2)nc1N1CCc2ccccc2C1C
InChIInChI=1S/C30H26FN5O2/c1-19-27(18-38-29(37)23-8-5-6-21(16-23)17-32)34-30(33-25-12-10-24(31)11-13-25)35-28(19)36-15-14-22-7-3-4-9-26(22)20(36)2/h3-13,16,20H,14-15,18H2,1-2H3,(H,33,34,35)
InChIKeyJPUUBJKKZVZRGJ-UHFFFAOYSA-N
MW507.57 g/mol
LogP6.02
Rot. Bonds6

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

[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 3-cyanobenzoate (PubChem CID 18315634) has the molecular formula C30H26FN5O2 and a molecular weight of 507.57 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 3-cyanobenzoate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 3-cyanobenzoate
PubChem CID18315634
Molecular FormulaC30H26FN5O2
Molecular Weight507.57 g/mol
Exact Mass507.21
IUPAC Name[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 3-cyanobenzoate
SMILESCc1c(COC(=O)c2cccc(C#N)c2)nc(Nc2ccc(F)cc2)nc1N1CCc2ccccc2C1C
InChIInChI=1S/C30H26FN5O2/c1-19-27(18-38-29(37)23-8-5-6-21(16-23)17-32)34-30(33-25-12-10-24(31)11-13-25)35-28(19)36-15-14-22-7-3-4-9-26(22)20(36)2/h3-13,16,20H,14-15,18H2,1-2H3,(H,33,34,35)
InChIKeyJPUUBJKKZVZRGJ-UHFFFAOYSA-N
XLogP6.02
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.57
LogP ≤ 56.02
H-Bond Donors ≤ 51
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 3-cyanobenzoate?
The IUPAC name of [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 3-cyanobenzoate (CID 18315634) is [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 3-cyanobenzoate.
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 3-cyanobenzoate?
The canonical SMILES for [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 3-cyanobenzoate is Cc1c(COC(=O)c2cccc(C#N)c2)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 3-cyanobenzoate?
The InChIKey is JPUUBJKKZVZRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN5O2/c1-19-27(18-38-29(37)23-8-5-6-21(16-23)17-32)34-30(33-25-12-10-24(31)11-13-25)35-28(19)36-15-14-22-7-3-4-9-26(22)20(36)2/h3-13,16,20H,14-15,18H2,1-2H3,(H,33,34,35).
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 3-cyanobenzoate?
[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 3-cyanobenzoate has a molecular weight of 507.57 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 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 3-cyanobenzoate is sourced from PubChem (CID 18315634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).