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

C27H31FN4O2 — CID 18315701

IUPAC[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl pentanoate
SMILESCCCCC(=O)OCc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccccc3C2C)c1C
InChIInChI=1S/C27H31FN4O2/c1-4-5-10-25(33)34-17-24-18(2)26(31-27(30-24)29-22-13-11-21(28)12-14-22)32-16-15-20-8-6-7-9-23(20)19(32)3/h6-9,11-14,19H,4-5,10,15-17H2,1-3H3,(H,29,30,31)
InChIKeyNKWJYKNSLISIAY-UHFFFAOYSA-N
MW462.57 g/mol
LogP6.02
Rot. Bonds8

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

[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl pentanoate (PubChem CID 18315701) has the molecular formula C27H31FN4O2 and a molecular weight of 462.57 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 pentanoate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl pentanoate
PubChem CID18315701
Molecular FormulaC27H31FN4O2
Molecular Weight462.57 g/mol
Exact Mass462.24
IUPAC Name[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl pentanoate
SMILESCCCCC(=O)OCc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccccc3C2C)c1C
InChIInChI=1S/C27H31FN4O2/c1-4-5-10-25(33)34-17-24-18(2)26(31-27(30-24)29-22-13-11-21(28)12-14-22)32-16-15-20-8-6-7-9-23(20)19(32)3/h6-9,11-14,19H,4-5,10,15-17H2,1-3H3,(H,29,30,31)
InChIKeyNKWJYKNSLISIAY-UHFFFAOYSA-N
XLogP6.02
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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 pentanoate?
The IUPAC name of [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl pentanoate (CID 18315701) is [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl pentanoate.
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 pentanoate?
The canonical SMILES for [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl pentanoate is CCCCC(=O)OCc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccccc3C2C)c1C.
What is the InChIKey of [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl pentanoate?
The InChIKey is NKWJYKNSLISIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O2/c1-4-5-10-25(33)34-17-24-18(2)26(31-27(30-24)29-22-13-11-21(28)12-14-22)32-16-15-20-8-6-7-9-23(20)19(32)3/h6-9,11-14,19H,4-5,10,15-17H2,1-3H3,(H,29,30,31).
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 pentanoate?
[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl pentanoate has a molecular weight of 462.57 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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 pentanoate is sourced from PubChem (CID 18315701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).