4-[7-fluoro-2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine

C21H19FN6O — CID 117075951

IUPAC4-[7-fluoro-2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine
SMILESCOc1ccc2c(c1)CC(c1nc3c(F)cc(-c4ccnc(N)n4)cc3[nH]1)NC2
InChIInChI=1S/C21H19FN6O/c1-29-14-3-2-11-10-25-18(8-12(11)6-14)20-26-17-9-13(7-15(22)19(17)28-20)16-4-5-24-21(23)27-16/h2-7,9,18,25H,8,10H2,1H3,(H,26,28)(H2,23,24,27)
InChIKeyVGBFUHQJMGNCPL-UHFFFAOYSA-N
MW390.42 g/mol
LogP3.14
Rot. Bonds3

About 4-[7-fluoro-2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine

4-[7-fluoro-2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine (PubChem CID 117075951) has the molecular formula C21H19FN6O and a molecular weight of 390.42 g/mol. Its IUPAC name is 4-[7-fluoro-2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[7-fluoro-2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine
PubChem CID117075951
Molecular FormulaC21H19FN6O
Molecular Weight390.42 g/mol
Exact Mass390.16
IUPAC Name4-[7-fluoro-2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine
SMILESCOc1ccc2c(c1)CC(c1nc3c(F)cc(-c4ccnc(N)n4)cc3[nH]1)NC2
InChIInChI=1S/C21H19FN6O/c1-29-14-3-2-11-10-25-18(8-12(11)6-14)20-26-17-9-13(7-15(22)19(17)28-20)16-4-5-24-21(23)27-16/h2-7,9,18,25H,8,10H2,1H3,(H,26,28)(H2,23,24,27)
InChIKeyVGBFUHQJMGNCPL-UHFFFAOYSA-N
XLogP3.14
TPSA101.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[7-fluoro-2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine 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 4-[7-fluoro-2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine?
The IUPAC name of 4-[7-fluoro-2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine (CID 117075951) is 4-[7-fluoro-2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[7-fluoro-2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[7-fluoro-2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine is COc1ccc2c(c1)CC(c1nc3c(F)cc(-c4ccnc(N)n4)cc3[nH]1)NC2.
What is the InChIKey of 4-[7-fluoro-2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine?
The InChIKey is VGBFUHQJMGNCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O/c1-29-14-3-2-11-10-25-18(8-12(11)6-14)20-26-17-9-13(7-15(22)19(17)28-20)16-4-5-24-21(23)27-16/h2-7,9,18,25H,8,10H2,1H3,(H,26,28)(H2,23,24,27).
What are the key properties of 4-[7-fluoro-2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine?
4-[7-fluoro-2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine has a molecular weight of 390.42 g/mol, XLogP of 3.14, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-fluoro-2-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 117075951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).