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

C33H29FN4O2 — CID 18315673

IUPAC[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl naphthalene-1-carboxylate
SMILESCc1c(COC(=O)c2cccc3ccccc23)nc(Nc2ccc(F)cc2)nc1N1CCc2ccccc2C1C
InChIInChI=1S/C33H29FN4O2/c1-21-30(20-40-32(39)29-13-7-10-23-8-4-6-12-28(23)29)36-33(35-26-16-14-25(34)15-17-26)37-31(21)38-19-18-24-9-3-5-11-27(24)22(38)2/h3-17,22H,18-20H2,1-2H3,(H,35,36,37)
InChIKeySUYOVNRRDYDICC-UHFFFAOYSA-N
MW532.62 g/mol
LogP7.30
Rot. Bonds6

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

[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl naphthalene-1-carboxylate (PubChem CID 18315673) has the molecular formula C33H29FN4O2 and a molecular weight of 532.62 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 naphthalene-1-carboxylate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl naphthalene-1-carboxylate
PubChem CID18315673
Molecular FormulaC33H29FN4O2
Molecular Weight532.62 g/mol
Exact Mass532.23
IUPAC Name[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl naphthalene-1-carboxylate
SMILESCc1c(COC(=O)c2cccc3ccccc23)nc(Nc2ccc(F)cc2)nc1N1CCc2ccccc2C1C
InChIInChI=1S/C33H29FN4O2/c1-21-30(20-40-32(39)29-13-7-10-23-8-4-6-12-28(23)29)36-33(35-26-16-14-25(34)15-17-26)37-31(21)38-19-18-24-9-3-5-11-27(24)22(38)2/h3-17,22H,18-20H2,1-2H3,(H,35,36,37)
InChIKeySUYOVNRRDYDICC-UHFFFAOYSA-N
XLogP7.30
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.62
LogP ≤ 57.30
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 naphthalene-1-carboxylate?
The IUPAC name of [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl naphthalene-1-carboxylate (CID 18315673) is [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl naphthalene-1-carboxylate.
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 naphthalene-1-carboxylate?
The canonical SMILES for [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl naphthalene-1-carboxylate is Cc1c(COC(=O)c2cccc3ccccc23)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 naphthalene-1-carboxylate?
The InChIKey is SUYOVNRRDYDICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN4O2/c1-21-30(20-40-32(39)29-13-7-10-23-8-4-6-12-28(23)29)36-33(35-26-16-14-25(34)15-17-26)37-31(21)38-19-18-24-9-3-5-11-27(24)22(38)2/h3-17,22H,18-20H2,1-2H3,(H,35,36,37).
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 naphthalene-1-carboxylate?
[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl naphthalene-1-carboxylate has a molecular weight of 532.62 g/mol, XLogP of 7.30, 6 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 naphthalene-1-carboxylate is sourced from PubChem (CID 18315673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).