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

C32H33FN4O2 — CID 18315645

IUPAC[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 4-propylbenzoate
SMILESCCCc1ccc(C(=O)OCc2nc(Nc3ccc(F)cc3)nc(N3CCc4ccccc4C3C)c2C)cc1
InChIInChI=1S/C32H33FN4O2/c1-4-7-23-10-12-25(13-11-23)31(38)39-20-29-21(2)30(36-32(35-29)34-27-16-14-26(33)15-17-27)37-19-18-24-8-5-6-9-28(24)22(37)3/h5-6,8-17,22H,4,7,18-20H2,1-3H3,(H,34,35,36)
InChIKeyNZVQGOFXUNABDV-UHFFFAOYSA-N
MW524.64 g/mol
LogP7.10
Rot. Bonds8

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

[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 4-propylbenzoate (PubChem CID 18315645) has the molecular formula C32H33FN4O2 and a molecular weight of 524.64 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 4-propylbenzoate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 4-propylbenzoate
PubChem CID18315645
Molecular FormulaC32H33FN4O2
Molecular Weight524.64 g/mol
Exact Mass524.26
IUPAC Name[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 4-propylbenzoate
SMILESCCCc1ccc(C(=O)OCc2nc(Nc3ccc(F)cc3)nc(N3CCc4ccccc4C3C)c2C)cc1
InChIInChI=1S/C32H33FN4O2/c1-4-7-23-10-12-25(13-11-23)31(38)39-20-29-21(2)30(36-32(35-29)34-27-16-14-26(33)15-17-27)37-19-18-24-8-5-6-9-28(24)22(37)3/h5-6,8-17,22H,4,7,18-20H2,1-3H3,(H,34,35,36)
InChIKeyNZVQGOFXUNABDV-UHFFFAOYSA-N
XLogP7.10
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.64
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 4-propylbenzoate?
The IUPAC name of [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 4-propylbenzoate (CID 18315645) is [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 4-propylbenzoate.
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 4-propylbenzoate?
The canonical SMILES for [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 4-propylbenzoate is CCCc1ccc(C(=O)OCc2nc(Nc3ccc(F)cc3)nc(N3CCc4ccccc4C3C)c2C)cc1.
What is the InChIKey of [2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 4-propylbenzoate?
The InChIKey is NZVQGOFXUNABDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O2/c1-4-7-23-10-12-25(13-11-23)31(38)39-20-29-21(2)30(36-32(35-29)34-27-16-14-26(33)15-17-27)37-19-18-24-8-5-6-9-28(24)22(37)3/h5-6,8-17,22H,4,7,18-20H2,1-3H3,(H,34,35,36).
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 4-propylbenzoate?
[2-(4-fluoroanilino)-5-methyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methyl 4-propylbenzoate has a molecular weight of 524.64 g/mol, XLogP of 7.10, 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 4-propylbenzoate is sourced from PubChem (CID 18315645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).