[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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Related Compounds

1-(4-{[(4-{2,4-Diamino-6-[(benzyloxy)methyl]pyrimidin-5-yl}phenyl)amino]methyl}phenyl)ethan-1-one
CID 11712151
2-Methyl-benzoic acid 2-(3-cyano-5,7-dimethyl-quinolin-2-ylamino)-ethyl ester
CID 3224085
Methyl 2-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]-2-oxo-1-pyridinyl]methyl]benzoate
CID 172454743
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
[2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-yl] 3-cyanobenzoate
CID 17899282
[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]-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 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
[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 2-chlorobenzoate
CID 18315656

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).